3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

C14H15N3O4S — CID 57041012

IUPAC3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=S)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4S/c1-3-16-12(9-5-4-6-10(7-9)17(20)21)11(13(18)19)8(2)15-14(16)22/h4-7,11-12H,3H2,1-2H3,(H,18,19)
InChIKeyLCEKSELVLLMMHZ-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.42
Rot. Bonds4

About 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 57041012) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
PubChem CID57041012
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=S)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O4S/c1-3-16-12(9-5-4-6-10(7-9)17(20)21)11(13(18)19)8(2)15-14(16)22/h4-7,11-12H,3H2,1-2H3,(H,18,19)
InChIKeyLCEKSELVLLMMHZ-UHFFFAOYSA-N
XLogP2.42
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.42
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

4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57163936
3-[3-[(2,2-diphenylacetyl)-methylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91133565
3-[3-[acetyl(benzyl)amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91568547
6-methyl-3-[3-[methyl-(4-methylphenyl)sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91522606
6-methyl-3-[3-[methyl(3-phenylpropanoyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91064274
3-[3-[[2-(2,3-dimethylphenyl)-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91044627
6-methyl-3-[3-[methyl-(2-phenylcyclopropanecarbonyl)amino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90751980
3-[3-[(4-carboxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 90940420
3-[3-[(4-methoxyphenyl)sulfonylmethylamino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91252488
6-methyl-3-[3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91409606
4-(4-chloro-3-nitrophenyl)-3,6-dimethyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57110147
3-[3-[[2-[1-(4-chlorophenyl)cyclopentyl]-2-oxoethyl]amino]propyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 91452435

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid (CID 57041012) is 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid is CCN1C(=S)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The InChIKey is LCEKSELVLLMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-16-12(9-5-4-6-10(7-9)17(20)21)11(13(18)19)8(2)15-14(16)22/h4-7,11-12H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 57041012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).