3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile

C12H10N6O2 — CID 80822627

IUPAC3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O2/c1-7-2-3-8(5-13)4-9(7)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17)
InChIKeyVBOWFOQPJNBVIT-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.89
Rot. Bonds3

About 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile

3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile (PubChem CID 80822627) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
PubChem CID80822627
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O2/c1-7-2-3-8(5-13)4-9(7)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17)
InChIKeyVBOWFOQPJNBVIT-UHFFFAOYSA-N
XLogP1.89
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
3-[(6-amino-5-propylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822866
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 79917359
4-N-(5-bromo-4-fluoro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 107594461
4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23987495
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
5-amino-2-(5-cyano-2-methylanilino)pyridine-3-carbonitrile
CID 62103720
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile (CID 80822627) is 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile?
The InChIKey is VBOWFOQPJNBVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-7-2-3-8(5-13)4-9(7)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17).
What are the key properties of 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile?
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile has a molecular weight of 270.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 80822627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).