8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C38H40Cl2N6O4 — CID 166693462

About 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166693462) has the molecular formula C38H40Cl2N6O4 and a molecular weight of 715.68 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166693462
• Molecular Formula: C38H40Cl2N6O4
• Molecular Weight: 715.68 g/mol
• Exact Mass: 714.25
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC(C)(C)OC)cnc5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C38H40Cl2N6O4/c1-38(2,50-4)22-42-19-25-20-43-32-17-23(15-16-46(32)37(25)48)27-7-5-8-28(34(27)39)29-9-6-10-30(35(29)40)31-13-11-24(36(45-31)49-3)18-41-21-26-12-14-33(47)44-26/h5-11,13,15-17,20,26,41-42H,12,14,18-19,21-22H2,1-4H3,(H,44,47)
• InChIKey: TYWUDJQSXMZHBS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166693462) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC(C)(C)OC)cnc5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is TYWUDJQSXMZHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2N6O4/c1-38(2,50-4)22-42-19-25-20-43-32-17-23(15-16-46(32)37(25)48)27-7-5-8-28(34(27)39)29-9-6-10-30(35(29)40)31-13-11-24(36(45-31)49-3)18-41-21-26-12-14-33(47)44-26/h5-11,13,15-17,20,26,41-42H,12,14,18-19,21-22H2,1-4H3,(H,44,47).

What are the key properties of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 715.68 g/mol, XLogP of 6.29, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166693462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).