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

C41H41ClIN21O6 — CID 158136546

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

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine (PubChem CID 158136546) has the molecular formula C41H41ClIN21O6 and a molecular weight of 1087.28 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine.

Molecular Properties

• Compound Name: acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine
• PubChem CID: 158136546
• Molecular Formula: C41H41ClIN21O6
• Molecular Weight: 1087.28 g/mol
• Exact Mass: 1086.23
• IUPAC Name: acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine
• SMILES: CC#N.CO.Nc1cnccc1Nc1ncccn1.Nc1ncccn1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ncccn1.O=c1[nH]c2cnccc2n1-c1ncccn1.[2H]CI
• InChI: InChI=1S/C10H7N5O.C9H7N5O2.C9H9N5.C5H3ClN2O2.C4H5N3.C2H3N.CH3I.CH4O/c16-10-14-7-6-11-5-2-8(7)15(10)9-12-3-1-4-13-9;15-14(16)8-6-10-5-2-7(8)13-9-11-3-1-4-12-9;10-7-6-11-5-2-8(7)14-9-12-3-1-4-13-9;6-4-1-2-7-3-5(4)8(9)10;5-4-6-2-1-3-7-4;1-2-3;2*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;1H3;2H,1H3/i;;;;;;1D
• InChIKey: FTKMCECSSMXRSM-IDEIXCOCSA-N
• XLogP: 6.12
• TPSA: 398.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.28
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine?

The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine (CID 158136546) is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine.

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

The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine is CC#N.CO.Nc1cnccc1Nc1ncccn1.Nc1ncccn1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ncccn1.O=c1[nH]c2cnccc2n1-c1ncccn1.[2H]CI.

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

The InChIKey is FTKMCECSSMXRSM-IDEIXCOCSA-N. The full InChI is InChI=1S/C10H7N5O.C9H7N5O2.C9H9N5.C5H3ClN2O2.C4H5N3.C2H3N.CH3I.CH4O/c16-10-14-7-6-11-5-2-8(7)15(10)9-12-3-1-4-13-9;15-14(16)8-6-10-5-2-7(8)13-9-11-3-1-4-12-9;10-7-6-11-5-2-8(7)14-9-12-3-1-4-13-9;6-4-1-2-7-3-5(4)8(9)10;5-4-6-2-1-3-7-4;1-2-3;2*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;1H3;2H,1H3/i;;;;;;1D;.

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

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine has a molecular weight of 1087.28 g/mol, XLogP of 6.12, 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;deuterio(iodo)methane;methanol;N-(3-nitro-4-pyridinyl)pyrimidin-2-amine;pyrimidin-2-amine;1-pyrimidin-2-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyrimidin-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 158136546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).