4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one

C36H49N5O5 — CID 175018509

About 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one

4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one (PubChem CID 175018509) has the molecular formula C36H49N5O5 and a molecular weight of 631.82 g/mol. Its IUPAC name is 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one
• PubChem CID: 175018509
• Molecular Formula: C36H49N5O5
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.37
• IUPAC Name: 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one
• SMILES: CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)C(O)C2CCCCCN1CCCC1
• InChI: InChI=1S/C36H49N5O5/c1-4-5-23-46-36-38-31-30(11-7-6-8-20-40-21-9-10-22-40)33(42)35(43)37-32(31)34(39-36)41(24-26-12-16-28(44-2)17-13-26)25-27-14-18-29(45-3)19-15-27/h12-19,30,33,42H,4-11,20-25H2,1-3H3,(H,37,43)
• InChIKey: JSMKZRBPRWNQML-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 109.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

The IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one (CID 175018509) is 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one.

What is the SMILES notation for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

The canonical SMILES for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)C(O)C2CCCCCN1CCCC1.

What is the InChIKey of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

The InChIKey is JSMKZRBPRWNQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O5/c1-4-5-23-46-36-38-31-30(11-7-6-8-20-40-21-9-10-22-40)33(42)35(43)37-32(31)34(39-36)41(24-26-12-16-28(44-2)17-13-26)25-27-14-18-29(45-3)19-15-27/h12-19,30,33,42H,4-11,20-25H2,1-3H3,(H,37,43).

What are the key properties of 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one?

4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one has a molecular weight of 631.82 g/mol, XLogP of 5.93, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-7-hydroxy-8-(5-pyrrolidin-1-ylpentyl)-7,8-dihydro-5H-pyrido[3,2-d]pyrimidin-6-one is sourced from PubChem (CID 175018509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).