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

C35H33Cl3N6O4 — CID 166692755

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

8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166692755) has the molecular formula C35H33Cl3N6O4 and a molecular weight of 708.05 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166692755
• Molecular Formula: C35H33Cl3N6O4
• Molecular Weight: 708.05 g/mol
• Exact Mass: 706.16
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCCO)cnc5c4)c3Cl)c2Cl)cc(Cl)c1CNCC1CCC(=O)N1
• InChI: InChI=1S/C35H33Cl3N6O4/c1-48-34-27(19-40-18-22-8-9-31(46)42-22)28(36)15-29(43-34)26-7-3-6-25(33(26)38)24-5-2-4-23(32(24)37)20-10-12-44-30(14-20)41-17-21(35(44)47)16-39-11-13-45/h2-7,10,12,14-15,17,22,39-40,45H,8-9,11,13,16,18-19H2,1H3,(H,42,46)
• InChIKey: ZMRAUDRYBTXJAP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.05
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
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 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166692755) is 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCCO)cnc5c4)c3Cl)c2Cl)cc(Cl)c1CNCC1CCC(=O)N1.

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

The InChIKey is ZMRAUDRYBTXJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl3N6O4/c1-48-34-27(19-40-18-22-8-9-31(46)42-22)28(36)15-29(43-34)26-7-3-6-25(33(26)38)24-5-2-4-23(32(24)37)20-10-12-44-30(14-20)41-17-21(35(44)47)16-39-11-13-45/h2-7,10,12,14-15,17,22,39-40,45H,8-9,11,13,16,18-19H2,1H3,(H,42,46).

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

8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 708.05 g/mol, XLogP of 5.51, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166692755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).