4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

C31H36N6O4 — CID 25154488

About 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 25154488) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 25154488
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
• SMILES: CCCCOc1nc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)c2nc(-c3ccc(OC)c(OC)c3)ccc2n1
• InChI: InChI=1S/C31H36N6O4/c1-5-6-18-41-30-34-25-12-11-24(22-10-13-26(39-3)27(20-22)40-4)33-28(25)29(35-30)36-14-16-37(17-15-36)31(38)32-23-9-7-8-21(2)19-23/h7-13,19-20H,5-6,14-18H2,1-4H3,(H,32,38)
• InChIKey: GERCRVFXGSRJJV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 25154488) is 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is CCCCOc1nc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)c2nc(-c3ccc(OC)c(OC)c3)ccc2n1.

What is the InChIKey of 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

The InChIKey is GERCRVFXGSRJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-5-6-18-41-30-34-25-12-11-24(22-10-13-26(39-3)27(20-22)40-4)33-28(25)29(35-30)36-14-16-37(17-15-36)31(38)32-23-9-7-8-21(2)19-23/h7-13,19-20H,5-6,14-18H2,1-4H3,(H,32,38).

What are the key properties of 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?

4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-butoxy-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 25154488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).