4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

C13H12ClN3O4S — CID 57110147

IUPAC4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCC1=NC(=S)N(C)C(c2ccc(Cl)c([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C13H12ClN3O4S/c1-6-10(12(18)19)11(16(2)13(22)15-6)7-3-4-8(14)9(5-7)17(20)21/h3-5,10-11H,1-2H3,(H,18,19)
InChIKeyMFNXGVMGVRSTHJ-UHFFFAOYSA-N
MW341.78 g/mol
LogP2.68
Rot. Bonds3

About 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 57110147) has the molecular formula C13H12ClN3O4S and a molecular weight of 341.78 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
PubChem CID57110147
Molecular FormulaC13H12ClN3O4S
Molecular Weight341.78 g/mol
Exact Mass341.02
IUPAC Name4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCC1=NC(=S)N(C)C(c2ccc(Cl)c([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C13H12ClN3O4S/c1-6-10(12(18)19)11(16(2)13(22)15-6)7-3-4-8(14)9(5-7)17(20)21/h3-5,10-11H,1-2H3,(H,18,19)
InChIKeyMFNXGVMGVRSTHJ-UHFFFAOYSA-N
XLogP2.68
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 52.68
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

2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
(6S)-6-(4-chloro-3-nitrophenyl)-N,N,3,4-tetramethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 29354515
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
propan-2-yl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652465
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(4-chlorophenyl)methanone
CID 4834818
4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate
CID 174373100
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613871
(4R)-4-(4-chloro-3-nitrophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40817227

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid (CID 57110147) is 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid is CC1=NC(=S)N(C)C(c2ccc(Cl)c([N+](=O)[O-])c2)C1C(=O)O.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The InChIKey is MFNXGVMGVRSTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S/c1-6-10(12(18)19)11(16(2)13(22)15-6)7-3-4-8(14)9(5-7)17(20)21/h3-5,10-11H,1-2H3,(H,18,19).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 341.78 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 57110147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).