6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C21H21ClN4O3S — CID 42994798

IUPAC6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1cccc(C)c1
InChIInChI=1S/C21H21ClN4O3S/c1-12-6-5-7-15(10-12)25-13(2)18(20(27)24(3)4)19(23-21(25)30)14-8-9-16(22)17(11-14)26(28)29/h5-11,19H,1-4H3,(H,23,30)
InChIKeyZBZBGXJJRKCRMG-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.35
Rot. Bonds4

About 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42994798) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID42994798
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1cccc(C)c1
InChIInChI=1S/C21H21ClN4O3S/c1-12-6-5-7-15(10-12)25-13(2)18(20(27)24(3)4)19(23-21(25)30)14-8-9-16(22)17(11-14)26(28)29/h5-11,19H,1-4H3,(H,23,30)
InChIKeyZBZBGXJJRKCRMG-UHFFFAOYSA-N
XLogP4.35
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.35
H-Bond Donors ≤ 51
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

(6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 35883982
[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802476
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094
(6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25357034
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42994798) is 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1c1cccc(C)c1.
What is the InChIKey of 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is ZBZBGXJJRKCRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-12-6-5-7-15(10-12)25-13(2)18(20(27)24(3)4)19(23-21(25)30)14-8-9-16(22)17(11-14)26(28)29/h5-11,19H,1-4H3,(H,23,30).
What are the key properties of 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-nitrophenyl)-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42994798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).