(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

C22H23ClN2O2 — CID 7870441

IUPAC(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C(C)(C)C)cc2)NC(=O)N1
InChIInChI=1S/C22H23ClN2O2/c1-13-18(20(26)15-7-11-17(23)12-8-15)19(25-21(27)24-13)14-5-9-16(10-6-14)22(2,3)4/h5-12,19H,1-4H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyGGRYYWKLPBIWCO-IBGZPJMESA-N
MW382.89 g/mol
LogP5.15
Rot. Bonds3

About (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 7870441) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID7870441
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C(C)(C)C)cc2)NC(=O)N1
InChIInChI=1S/C22H23ClN2O2/c1-13-18(20(26)15-7-11-17(23)12-8-15)19(25-21(27)24-13)14-5-9-16(10-6-14)22(2,3)4/h5-12,19H,1-4H3,(H2,24,25,27)/t19-/m0/s1
InChIKeyGGRYYWKLPBIWCO-IBGZPJMESA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-5-benzoyl-4-(4-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 745700
(4R)-5-(4-chlorobenzoyl)-6-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7870448
5-(4-chlorobenzoyl)-4-[4-(difluoromethoxy)phenyl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 3928414
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7715483
(4R)-5-benzoyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7720649
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858271
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290
(4S)-4-(4-chlorophenyl)-N,N,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1088981
(4S)-5-(4-chlorobenzoyl)-6-methyl-4-(5-methylthiophen-2-yl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7858333
[(4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 25425963
(4R)-5-(4-chlorobenzoyl)-4-(2,4-dimethylphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858259
(4R)-5-(4-chlorobenzoyl)-4-(2-chloro-6-fluorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7733563

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one (CID 7870441) is (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C(C)(C)C)cc2)NC(=O)N1.
What is the InChIKey of (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is GGRYYWKLPBIWCO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-13-18(20(26)15-7-11-17(23)12-8-15)19(25-21(27)24-13)14-5-9-16(10-6-14)22(2,3)4/h5-12,19H,1-4H3,(H2,24,25,27)/t19-/m0/s1.
What are the key properties of (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 382.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-tert-butylphenyl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 7870441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).