6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one

C28H24ClN5O2 — CID 53260435

About 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one

6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one (PubChem CID 53260435) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
• PubChem CID: 53260435
• Molecular Formula: C28H24ClN5O2
• Molecular Weight: 497.99 g/mol
• Exact Mass: 497.16
• IUPAC Name: 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one
• SMILES: O=c1c2cc(Cc3ccc(-c4cnc(Cl)nc4)cc3)c3cccnc3c2ncn1[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C28H24ClN5O2/c29-28-31-14-20(15-32-28)18-9-7-17(8-10-18)12-19-13-22-26(25-21(19)4-3-11-30-25)33-16-34(27(22)36)23-5-1-2-6-24(23)35/h3-4,7-11,13-16,23-24,35H,1-2,5-6,12H2/t23-,24-/m0/s1
• InChIKey: FEPMINRNPPAFLO-ZEQRLZLVSA-N
• XLogP: 5.12
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.99
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one?

The IUPAC name of 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one (CID 53260435) is 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one.

What is the SMILES notation for 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one?

The canonical SMILES for 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one is O=c1c2cc(Cc3ccc(-c4cnc(Cl)nc4)cc3)c3cccnc3c2ncn1[C@H]1CCCC[C@@H]1O.

What is the InChIKey of 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one?

The InChIKey is FEPMINRNPPAFLO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c29-28-31-14-20(15-32-28)18-9-7-17(8-10-18)12-19-13-22-26(25-21(19)4-3-11-30-25)33-16-34(27(22)36)23-5-1-2-6-24(23)35/h3-4,7-11,13-16,23-24,35H,1-2,5-6,12H2/t23-,24-/m0/s1.

What are the key properties of 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one?

6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one has a molecular weight of 497.99 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2-chloropyrimidin-5-yl)phenyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[3,2-h]quinazolin-4-one is sourced from PubChem (CID 53260435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).