N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide

C31H42N6O3 — CID 45488784

About N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide

N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide (PubChem CID 45488784) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
• PubChem CID: 45488784
• Molecular Formula: C31H42N6O3
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.33
• IUPAC Name: N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
• SMILES: COc1ccc(CCNc2nc(NCCCN3CCCCC3C)ncc2C(=O)NCc2ccccc2)cc1OC
• InChI: InChI=1S/C31H42N6O3/c1-23-10-7-8-18-37(23)19-9-16-33-31-35-22-26(30(38)34-21-25-11-5-4-6-12-25)29(36-31)32-17-15-24-13-14-27(39-2)28(20-24)40-3/h4-6,11-14,20,22-23H,7-10,15-19,21H2,1-3H3,(H,34,38)(H2,32,33,35,36)
• InChIKey: FSSBVFWLBVKLER-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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 N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?

The IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide (CID 45488784) is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?

The canonical SMILES for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide is COc1ccc(CCNc2nc(NCCCN3CCCCC3C)ncc2C(=O)NCc2ccccc2)cc1OC.

What is the InChIKey of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?

The InChIKey is FSSBVFWLBVKLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-23-10-7-8-18-37(23)19-9-16-33-31-35-22-26(30(38)34-21-25-11-5-4-6-12-25)29(36-31)32-17-15-24-13-14-27(39-2)28(20-24)40-3/h4-6,11-14,20,22-23H,7-10,15-19,21H2,1-3H3,(H,34,38)(H2,32,33,35,36).

What are the key properties of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?

N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).