6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one

C24H27ClF3N5O2 — CID 156628109

About 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156628109) has the molecular formula C24H27ClF3N5O2 and a molecular weight of 509.96 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156628109
• Molecular Formula: C24H27ClF3N5O2
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.18
• IUPAC Name: 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: CC(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(Cl)nc23)C[C@H]1CCO
• InChI: InChI=1S/C24H27ClF3N5O2/c1-14-12-33(15(2)16-4-6-17(7-5-16)24(26,27)28)18(10-11-34)13-32(14)22-21-19(8-9-20(25)29-21)31(3)23(35)30-22/h4-9,14-15,18,34H,10-13H2,1-3H3/t14-,15?,18+/m0/s1
• InChIKey: XRVDUVLXPNNTQE-YWQITRNNSA-N
• XLogP: 4.02
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156628109) is 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one is CC(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(Cl)nc23)C[C@H]1CCO.

What is the InChIKey of 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is XRVDUVLXPNNTQE-YWQITRNNSA-N. The full InChI is InChI=1S/C24H27ClF3N5O2/c1-14-12-33(15(2)16-4-6-17(7-5-16)24(26,27)28)18(10-11-34)13-32(14)22-21-19(8-9-20(25)29-21)31(3)23(35)30-22/h4-9,14-15,18,34H,10-13H2,1-3H3/t14-,15?,18+/m0/s1.

What are the key properties of 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one?

6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 509.96 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156628109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).