2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide

C27H29ClN6O3 — CID 10029678

About 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide

2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide (PubChem CID 10029678) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide
• PubChem CID: 10029678
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide
• SMILES: CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Cl)nc1
• InChI: InChI=1S/C27H29ClN6O3/c1-4-22(32(15-16-34(2,3)37)26(35)20-12-13-23(28)30-17-20)25-31-24-21(11-8-14-29-24)27(36)33(25)18-19-9-6-5-7-10-19/h5-14,17,22H,4,15-16,18H2,1-3H3
• InChIKey: SNMXXRJEDHQVON-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 104.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide?

The IUPAC name of 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide (CID 10029678) is 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide.

What is the SMILES notation for 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide?

The canonical SMILES for 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide is CCC(c1nc2ncccc2c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Cl)nc1.

What is the InChIKey of 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide?

The InChIKey is SNMXXRJEDHQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-4-22(32(15-16-34(2,3)37)26(35)20-12-13-23(28)30-17-20)25-31-24-21(11-8-14-29-24)27(36)33(25)18-19-9-6-5-7-10-19/h5-14,17,22H,4,15-16,18H2,1-3H3.

What are the key properties of 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide?

2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 521.02 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)propyl-(6-chloropyridine-3-carbonyl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10029678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).