(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one

C18H19ClN2O — CID 9008066

IUPAC(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O/c1-3-12(2)21-17(13-8-10-14(19)11-9-13)20-16-7-5-4-6-15(16)18(21)22/h4-12,17,20H,3H2,1-2H3/t12-,17+/m0/s1
InChIKeySGHHNCYEQIIHSE-YVEFUNNKSA-N
MW314.82 g/mol
LogP4.70
Rot. Bonds3

About (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9008066) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9008066
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O/c1-3-12(2)21-17(13-8-10-14(19)11-9-13)20-16-7-5-4-6-15(16)18(21)22/h4-12,17,20H,3H2,1-2H3/t12-,17+/m0/s1
InChIKeySGHHNCYEQIIHSE-YVEFUNNKSA-N
XLogP4.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one (CID 9008066) is (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one is CC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is SGHHNCYEQIIHSE-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-3-12(2)21-17(13-8-10-14(19)11-9-13)20-16-7-5-4-6-15(16)18(21)22/h4-12,17,20H,3H2,1-2H3/t12-,17+/m0/s1.
What are the key properties of (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 314.82 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).