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

C36H40ClN5O4 — CID 176639628

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

2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176639628) has the molecular formula C36H40ClN5O4 and a molecular weight of 642.20 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 176639628
• Molecular Formula: C36H40ClN5O4
• Molecular Weight: 642.20 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one
• SMILES: CCC[C@@H](CO)Nc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(CCl)cc3)c(=O)c12
• InChI: InChI=1S/C36H40ClN5O4/c1-4-5-29(24-43)38-34-33-32(18-19-41(35(33)44)21-26-8-6-25(20-37)7-9-26)39-36(40-34)42(22-27-10-14-30(45-2)15-11-27)23-28-12-16-31(46-3)17-13-28/h6-19,29,43H,4-5,20-24H2,1-3H3,(H,38,39,40)/t29-/m0/s1
• InChIKey: TYVLKPOZMPBXBM-LJAQVGFWSA-N
• XLogP: 6.38
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.20
LogP ≤ 5	6.38
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-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one (CID 176639628) is 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]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-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one is CCC[C@@H](CO)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-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is TYVLKPOZMPBXBM-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H40ClN5O4/c1-4-5-29(24-43)38-34-33-32(18-19-41(35(33)44)21-26-8-6-25(20-37)7-9-26)39-36(40-34)42(22-27-10-14-30(45-2)15-11-27)23-28-12-16-31(46-3)17-13-28/h6-19,29,43H,4-5,20-24H2,1-3H3,(H,38,39,40)/t29-/m0/s1.

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

2-[bis[(4-methoxyphenyl)methyl]amino]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 642.20 g/mol, XLogP of 6.38, 15 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-[[(2S)-1-hydroxypentan-2-yl]amino]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176639628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).