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

C23H27ClN2O2 — CID 54451058

IUPAC4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
SMILESCCCCC1(C2CC2)NC(=O)N(Cc2ccc(OC)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C23H27ClN2O2/c1-3-4-13-23(17-7-8-17)20-14-18(24)9-12-21(20)26(22(27)25-23)15-16-5-10-19(28-2)11-6-16/h5-6,9-12,14,17H,3-4,7-8,13,15H2,1-2H3,(H,25,27)
InChIKeyWUZUJIFTWCOXKE-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.87
Rot. Bonds7

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

4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one (PubChem CID 54451058) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
PubChem CID54451058
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
SMILESCCCCC1(C2CC2)NC(=O)N(Cc2ccc(OC)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C23H27ClN2O2/c1-3-4-13-23(17-7-8-17)20-14-18(24)9-12-21(20)26(22(27)25-23)15-16-5-10-19(28-2)11-6-16/h5-6,9-12,14,17H,3-4,7-8,13,15H2,1-2H3,(H,25,27)
InChIKeyWUZUJIFTWCOXKE-UHFFFAOYSA-N
XLogP5.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
CID 10343451
(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
(4R)-6-chloro-4-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinazolin-2-one
CID 102583130
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42246406
1'-[(4-butoxy-3-methoxyphenyl)methyl]-5'-chlorospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 9178106
1-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 123842942
(5R)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 26276756
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one?
The IUPAC name of 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one (CID 54451058) is 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one.
What is the SMILES notation for 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one?
The canonical SMILES for 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one is CCCCC1(C2CC2)NC(=O)N(Cc2ccc(OC)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one?
The InChIKey is WUZUJIFTWCOXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-3-4-13-23(17-7-8-17)20-14-18(24)9-12-21(20)26(22(27)25-23)15-16-5-10-19(28-2)11-6-16/h5-6,9-12,14,17H,3-4,7-8,13,15H2,1-2H3,(H,25,27).
What are the key properties of 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one?
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one has a molecular weight of 398.93 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one is sourced from PubChem (CID 54451058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).