(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H16Cl3N3O2 — CID 1326217

IUPAC(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1
InChIInChI=1S/C19H16Cl3N3O2/c1-9-6-7-11(20)8-14(9)24-18(26)15-10(2)23-19(27)25-17(15)16-12(21)4-3-5-13(16)22/h3-8,17H,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1
InChIKeyMYSGLTQMJHFXDS-KRWDZBQOSA-N
MW424.72 g/mol
LogP5.22
Rot. Bonds3

About (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1326217) has the molecular formula C19H16Cl3N3O2 and a molecular weight of 424.72 g/mol. Its IUPAC name is (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1326217
Molecular FormulaC19H16Cl3N3O2
Molecular Weight424.72 g/mol
Exact Mass423.03
IUPAC Name(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1
InChIInChI=1S/C19H16Cl3N3O2/c1-9-6-7-11(20)8-14(9)24-18(26)15-10(2)23-19(27)25-17(15)16-12(21)4-3-5-13(16)22/h3-8,17H,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1
InChIKeyMYSGLTQMJHFXDS-KRWDZBQOSA-N
XLogP5.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430707
(4S)-N-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430706
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7741658
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430701
N-(5-chloro-2-methylphenyl)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2886748
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1371378
4-(2,6-dichlorophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2922091
(4S)-4-(2,6-dichlorophenyl)-6-methyl-N-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1235054
(4S)-N-(5-chloro-2-methylphenyl)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430711
(4R)-4-(2,4-dichlorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989765
(4S)-4-(2,4-dichlorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989766
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40572815

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1326217) is (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1.
What is the InChIKey of (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MYSGLTQMJHFXDS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16Cl3N3O2/c1-9-6-7-11(20)8-14(9)24-18(26)15-10(2)23-19(27)25-17(15)16-12(21)4-3-5-13(16)22/h3-8,17H,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m0/s1.
What are the key properties of (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 424.72 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-chloro-2-methylphenyl)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1326217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).