(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C14H12ClF3N2O — CID 15491067

IUPAC(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClF3N2O/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(21)20-13/h3-4,7-8H,1-2H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyQBABWUINNOHOBD-ZDUSSCGKSA-N
MW316.71 g/mol
LogP3.89
Rot. Bonds

About (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 15491067) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID15491067
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESCC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H12ClF3N2O/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(21)20-13/h3-4,7-8H,1-2H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyQBABWUINNOHOBD-ZDUSSCGKSA-N
XLogP3.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one with MolForge

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Related Compounds

Dpc 961
CID 474120
Dpc 083
CID 5327770
Dpc 963
CID 474121
6-Chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydroquinazolin-2-one
CID 455475
6-Chloro-4-cyclopropyl-4-[2-(2-nitrophenyl)ethynyl]-1,3-dihydroquinazolin-2-one
CID 455476
2(1H)-Quinazolinone, 4-(1-butynyl)-5,6-difluoro-3,4-dihydro-4-(trifluoromethyl)-
CID 474057
4-(Cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 474058
2(1H)-Quinazolinone, 5,6-difluoro-3,4-dihydro-4-(3-methyl-1-butynyl)-4-(trifluoromethyl)-
CID 477000
6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477003
4-But-1-ynyl-6-chloro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 477004
6-Chloro-4-(3-methylbut-1-yn-1-yl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477005
6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one
CID 477006

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 15491067) is (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is QBABWUINNOHOBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(21)20-13/h3-4,7-8H,1-2H3,(H2,19,20,21)/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 316.71 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 15491067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).