Name: Name:5-Pyrimidinepropanenitrile,6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-b,2,4-trioxo-
Brand: Angene
SKU: AG007SDP
Rating: 90 (10 reviews)

5-Pyrimidinepropanenitrile,6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-b,2,4-trioxo-

CAS No.:

112735-05-4

Catalog Number:

AG007SDP

Molecular Formula:

C9H10N4O3

Molecular Weight:

222.2007

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Product Description

Catalog Number:

AG007SDP

Chemical Name:

5-Pyrimidinepropanenitrile,6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-b,2,4-trioxo-

CAS Number:

112735-05-4

Molecular Formula:

C9H10N4O3

Molecular Weight:

222.2007

MDL Number:

MFCD01850800

IUPAC Name:

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile

InChI:

InChI=1S/C9H10N4O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3,11H2,1-2H3

InChI Key:

PTUIMZOFGDTLCJ-UHFFFAOYSA-N

SMILES:

N#CCC(=O)c1c(N)n(C)c(=O)n(c1=O)C

Properties

Complexity:

457

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

222.075g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

222.204g/mol

Monoisotopic Mass:

222.075g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

108A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-0.7

Literature

Title	Journal
Four products from the cyanoacetylation of pyrimidines: hydrogen-bonded dimers, pi-stacked hydrogen-bonded chains and hydrogen-bonded chains of edge-fused rings.	Acta crystallographica. Section C, Crystal structure communications 20080301

Properties