6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one

C25H21ClN4O2 — CID 10343451

IUPAC6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
SMILESCOc1ccc(CN2C(=O)NC(C#Cc3cnccn3)(C3CC3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H21ClN4O2/c1-32-21-7-2-17(3-8-21)16-30-23-9-6-19(26)14-22(23)25(18-4-5-18,29-24(30)31)11-10-20-15-27-12-13-28-20/h2-3,6-9,12-15,18H,4-5,16H2,1H3,(H,29,31)
InChIKeyAHSUUABWMHQQCC-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.53
Rot. Bonds4

About 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one

6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one (PubChem CID 10343451) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
PubChem CID10343451
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
SMILESCOc1ccc(CN2C(=O)NC(C#Cc3cnccn3)(C3CC3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H21ClN4O2/c1-32-21-7-2-17(3-8-21)16-30-23-9-6-19(26)14-22(23)25(18-4-5-18,29-24(30)31)11-10-20-15-27-12-13-28-20/h2-3,6-9,12-15,18H,4-5,16H2,1H3,(H,29,31)
InChIKeyAHSUUABWMHQQCC-UHFFFAOYSA-N
XLogP4.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one
CID 10050954
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
CID 54451058
6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10982954
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 10972132
(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 71028251
(4R)-6-chloro-1-[(4-methoxyphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-4-phenyl-3H-quinazolin-2-one
CID 132570835
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate
CID 67808482
(4R)-6-chloro-4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinazolin-2-one
CID 102583130
CID 98715236
CID 98715236
3-(2-bromoethyl)-7-chloro-5-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-4,1-benzoxazepin-2-one
CID 18387376
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one (CID 10343451) is 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one is COc1ccc(CN2C(=O)NC(C#Cc3cnccn3)(C3CC3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one?
The InChIKey is AHSUUABWMHQQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-32-21-7-2-17(3-8-21)16-30-23-9-6-19(26)14-22(23)25(18-4-5-18,29-24(30)31)11-10-20-15-27-12-13-28-20/h2-3,6-9,12-15,18H,4-5,16H2,1H3,(H,29,31).
What are the key properties of 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one?
6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one has a molecular weight of 444.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one is sourced from PubChem (CID 10343451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).