2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile

C12H10N6O3 — CID 107470005

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-13)9(8)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17)
InChIKeyTZOCJZIQOJDYTG-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.59
Rot. Bonds4

About 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile (PubChem CID 107470005) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
PubChem CID107470005
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-13)9(8)17-12-10(18(19)20)11(14)15-6-16-12/h2-4,6H,1H3,(H3,14,15,16,17)
InChIKeyTZOCJZIQOJDYTG-UHFFFAOYSA-N
XLogP1.59
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107466532
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
4-N-(4-fluoro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80804524
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107469799
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 103293672
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile (CID 107470005) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The InChIKey is TZOCJZIQOJDYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-21-8-4-2-3-7(5-13)9(8)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 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile has a molecular weight of 286.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107470005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).