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

C21H24N2O2 — CID 9007975

IUPAC(2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1/C=C/c1ccccc1OC
InChIInChI=1S/C21H24N2O2/c1-4-15(2)23-20(14-13-16-9-5-8-12-19(16)25-3)22-18-11-7-6-10-17(18)21(23)24/h5-15,20,22H,4H2,1-3H3/b14-13+/t15-,20+/m1/s1
InChIKeyBSBCRCUDVZYKBL-ZEXJRDOXSA-N
MW336.44 g/mol
LogP4.40
Rot. Bonds5

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

(2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9007975) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9007975
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1/C=C/c1ccccc1OC
InChIInChI=1S/C21H24N2O2/c1-4-15(2)23-20(14-13-16-9-5-8-12-19(16)25-3)22-18-11-7-6-10-17(18)21(23)24/h5-15,20,22H,4H2,1-3H3/b14-13+/t15-,20+/m1/s1
InChIKeyBSBCRCUDVZYKBL-ZEXJRDOXSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
(2R)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 2412090
(2S)-3-[(2S)-butan-2-yl]-2-(2,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008097
(2R)-3-[(2R)-butan-2-yl]-2-(3,4-dihydroxy-5-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008363
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
(2S)-3-[(2S)-butan-2-yl]-2-(5-methylthiophen-2-yl)-1,2-dihydroquinazolin-4-one
CID 9007964
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008204
(2R)-2-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008449
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008120
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
(2S)-3-[(2R)-butan-2-yl]-2-pyridin-2-yl-1,2-dihydroquinazolin-4-one
CID 9008392

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one (CID 9007975) is (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one is CC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1/C=C/c1ccccc1OC.
What is the InChIKey of (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is BSBCRCUDVZYKBL-ZEXJRDOXSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-4-15(2)23-20(14-13-16-9-5-8-12-19(16)25-3)22-18-11-7-6-10-17(18)21(23)24/h5-15,20,22H,4H2,1-3H3/b14-13+/t15-,20+/m1/s1.
What are the key properties of (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 336.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-butan-2-yl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9007975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).