acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine

C40H38ClN21O6 — CID 161461986

About acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine (PubChem CID 161461986) has the molecular formula C40H38ClN21O6 and a molecular weight of 944.34 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine.

Molecular Properties

• Compound Name: acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine
• PubChem CID: 161461986
• Molecular Formula: C40H38ClN21O6
• Molecular Weight: 944.34 g/mol
• Exact Mass: 943.30
• IUPAC Name: acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine
• SMILES: CC#N.CO.Nc1ccncn1.Nc1cnccc1Nc1ccncn1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncn1.O=c1[nH]c2cnccc2n1-c1ccncn1
• InChI: InChI=1S/C10H7N5O.C9H7N5O2.C9H9N5.C5H3ClN2O2.C4H5N3.C2H3N.CH4O/c16-10-14-7-5-11-3-1-8(7)15(10)9-2-4-12-6-13-9;15-14(16)8-5-10-3-1-7(8)13-9-2-4-11-6-12-9;10-7-5-11-3-1-8(7)14-9-2-4-12-6-13-9;6-4-1-2-7-3-5(4)8(9)10;5-4-1-2-6-3-7-4;1-2-3;1-2/h1-6H,(H,14,16);1-6H,(H,10,11,12,13);1-6H,10H2,(H,11,12,13,14);1-3H;1-3H,(H2,5,6,7);1H3;2H,1H3
• InChIKey: WBXZJBFGAQJMSQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 398.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.34
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine?

The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine (CID 161461986) is acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine.

What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine?

The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine is CC#N.CO.Nc1ccncn1.Nc1cnccc1Nc1ccncn1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncn1.O=c1[nH]c2cnccc2n1-c1ccncn1.

What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine?

The InChIKey is WBXZJBFGAQJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O.C9H7N5O2.C9H9N5.C5H3ClN2O2.C4H5N3.C2H3N.CH4O/c16-10-14-7-5-11-3-1-8(7)15(10)9-2-4-12-6-13-9;15-14(16)8-5-10-3-1-7(8)13-9-2-4-11-6-12-9;10-7-5-11-3-1-8(7)14-9-2-4-12-6-13-9;6-4-1-2-7-3-5(4)8(9)10;5-4-1-2-6-3-7-4;1-2-3;1-2/h1-6H,(H,14,16);1-6H,(H,10,11,12,13);1-6H,10H2,(H,11,12,13,14);1-3H;1-3H,(H2,5,6,7);1H3;2H,1H3.

What are the key properties of acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine?

acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine has a molecular weight of 944.34 g/mol, XLogP of 5.06, 7 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-chloro-3-nitropyridine;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-4-amine;pyrimidin-4-amine;1-pyrimidin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-4-ylpyridine-3,4-diamine is sourced from PubChem (CID 161461986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).