2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one

C37H42ClN5O4 — CID 176639682

About 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one

2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176639682) has the molecular formula C37H42ClN5O4 and a molecular weight of 656.23 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 176639682
• Molecular Formula: C37H42ClN5O4
• Molecular Weight: 656.23 g/mol
• Exact Mass: 655.29
• IUPAC Name: 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one
• SMILES: CCCC(CCO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(CCl)cc3)c(=O)c12
• InChI: InChI=1S/C37H42ClN5O4/c1-4-5-30(19-21-44)39-35-34-33(18-20-42(36(34)45)23-27-8-6-26(22-38)7-9-27)40-37(41-35)43(24-28-10-14-31(46-2)15-11-28)25-29-12-16-32(47-3)17-13-29/h6-18,20,30,44H,4-5,19,21-25H2,1-3H3,(H,39,40,41)
• InChIKey: VAGOHPBQTQKJKZ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one (CID 176639682) is 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one is CCCC(CCO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(CCl)cc3)c(=O)c12.

What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is VAGOHPBQTQKJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O4/c1-4-5-30(19-21-44)39-35-34-33(18-20-42(36(34)45)23-27-8-6-26(22-38)7-9-27)40-37(41-35)43(24-28-10-14-31(46-2)15-11-28)25-29-12-16-32(47-3)17-13-29/h6-18,20,30,44H,4-5,19,21-25H2,1-3H3,(H,39,40,41).

What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one?

2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 656.23 g/mol, XLogP of 6.77, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-(1-hydroxyhexan-3-ylamino)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176639682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).