6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C19H17ClN4O3S — CID 18278466

IUPAC6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2)NC(=S)N1C
InChIInChI=1S/C19H17ClN4O3S/c1-11-16(18(25)21-14-4-3-5-15(10-14)24(26)27)17(22-19(28)23(11)2)12-6-8-13(20)9-7-12/h3-10,17H,1-2H3,(H,21,25)(H,22,28)
InChIKeyWCKKPRPSMMVIDR-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.02
Rot. Bonds4

About 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 18278466) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID18278466
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2)NC(=S)N1C
InChIInChI=1S/C19H17ClN4O3S/c1-11-16(18(25)21-14-4-3-5-15(10-14)24(26)27)17(22-19(28)23(11)2)12-6-8-13(20)9-7-12/h3-10,17H,1-2H3,(H,21,25)(H,22,28)
InChIKeyWCKKPRPSMMVIDR-UHFFFAOYSA-N
XLogP4.02
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 9449450
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991653
6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
4-(4-fluorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3976973
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
N-(4-chlorophenyl)-3-methoxy-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 132561966
propan-2-yl 3,4-dimethyl-6-[4-[(4-nitrobenzoyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3683580
4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3355992
(4R)-N-(3-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7801230

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 18278466) is 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2)NC(=S)N1C.
What is the InChIKey of 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is WCKKPRPSMMVIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-11-16(18(25)21-14-4-3-5-15(10-14)24(26)27)17(22-19(28)23(11)2)12-6-8-13(20)9-7-12/h3-10,17H,1-2H3,(H,21,25)(H,22,28).
What are the key properties of 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 18278466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).