(4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one

C25H18Cl3N3O — CID 10050954

About (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one

(4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one (PubChem CID 10050954) has the molecular formula C25H18Cl3N3O and a molecular weight of 482.80 g/mol. Its IUPAC name is (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one.

Molecular Properties

• Compound Name: (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one
• PubChem CID: 10050954
• Molecular Formula: C25H18Cl3N3O
• Molecular Weight: 482.80 g/mol
• Exact Mass: 481.05
• IUPAC Name: (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one
• SMILES: O=C1N[C@](C#Cc2ccccn2)(C2CC2)c2cc(Cl)ccc2N1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H18Cl3N3O/c26-17-9-10-23-20(14-17)25(16-7-8-16,12-11-18-4-1-2-13-29-18)30-24(32)31(23)15-19-21(27)5-3-6-22(19)28/h1-6,9-10,13-14,16H,7-8,15H2,(H,30,32)/t25-/m1/s1
• InChIKey: VSKDHECLNCAMRZ-RUZDIDTESA-N
• XLogP: 6.43
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.80
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one?

The IUPAC name of (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one (CID 10050954) is (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one.

What is the SMILES notation for (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one?

The canonical SMILES for (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one is O=C1N[C@](C#Cc2ccccn2)(C2CC2)c2cc(Cl)ccc2N1Cc1c(Cl)cccc1Cl.

What is the InChIKey of (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one?

The InChIKey is VSKDHECLNCAMRZ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H18Cl3N3O/c26-17-9-10-23-20(14-17)25(16-7-8-16,12-11-18-4-1-2-13-29-18)30-24(32)31(23)15-19-21(27)5-3-6-22(19)28/h1-6,9-10,13-14,16H,7-8,15H2,(H,30,32)/t25-/m1/s1.

What are the key properties of (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one?

(4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one has a molecular weight of 482.80 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one is sourced from PubChem (CID 10050954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).