2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

C29H31N5O4 — CID 25218728

About 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218728) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• PubChem CID: 25218728
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• SMILES: CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1
• InChI: InChI=1S/C29H31N5O4/c1-4-34(20-21-11-7-5-8-12-21)29-31-19-24(27(35)30-17-18-38-22-13-9-6-10-14-22)26(33-29)23-15-16-25(36-2)32-28(23)37-3/h5-16,19H,4,17-18,20H2,1-3H3,(H,30,35)
• InChIKey: NSMIFZBHUSVSID-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.39
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 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218728) is 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(OC)nc2OC)n1.

What is the InChIKey of 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?

The InChIKey is NSMIFZBHUSVSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-4-34(20-21-11-7-5-8-12-21)29-31-19-24(27(35)30-17-18-38-22-13-9-6-10-14-22)26(33-29)23-15-16-25(36-2)32-28(23)37-3/h5-16,19H,4,17-18,20H2,1-3H3,(H,30,35).

What are the key properties of 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?

2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(ethyl)amino]-4-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).