8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

C38H46N6O4 — CID 164596717

About 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 164596717) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
• PubChem CID: 164596717
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
• SMILES: CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(Cc1ccc(CN3CCCC3)cc1)C2
• InChI: InChI=1S/C38H46N6O4/c1-4-5-22-48-37-39-34-27-44(26-29-10-8-28(9-11-29)23-42-20-6-7-21-42)38(45)40-35(34)36(41-37)43(24-30-12-16-32(46-2)17-13-30)25-31-14-18-33(47-3)19-15-31/h8-19H,4-7,20-27H2,1-3H3,(H,40,45)
• InChIKey: MYHDHNUUEZWMCB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.02
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 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?

The IUPAC name of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 164596717) is 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

What is the SMILES notation for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?

The canonical SMILES for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)NC(=O)N(Cc1ccc(CN3CCCC3)cc1)C2.

What is the InChIKey of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?

The InChIKey is MYHDHNUUEZWMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-4-5-22-48-37-39-34-27-44(26-29-10-8-28(9-11-29)23-42-20-6-7-21-42)38(45)40-35(34)36(41-37)43(24-30-12-16-32(46-2)17-13-30)25-31-14-18-33(47-3)19-15-31/h8-19H,4-7,20-27H2,1-3H3,(H,40,45).

What are the key properties of 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?

8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 650.82 g/mol, XLogP of 7.02, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[bis[(4-methoxyphenyl)methyl]amino]-6-butoxy-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 164596717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).