6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid

C20H17N3O5S — CID 19769600

IUPAC6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(C(=O)Cc2ccccc2)C(=S)N1
InChIInChI=1S/C20H17N3O5S/c1-12-17(19(25)26)18(14-8-5-9-15(11-14)23(27)28)22(20(29)21-12)16(24)10-13-6-3-2-4-7-13/h2-9,11,18H,10H2,1H3,(H,21,29)(H,25,26)
InChIKeyNPWSEUNNGRNRFV-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.95
Rot. Bonds5

About 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid

6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 19769600) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID19769600
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(C(=O)Cc2ccccc2)C(=S)N1
InChIInChI=1S/C20H17N3O5S/c1-12-17(19(25)26)18(14-8-5-9-15(11-14)23(27)28)22(20(29)21-12)16(24)10-13-6-3-2-4-7-13/h2-9,11,18H,10H2,1H3,(H,21,29)(H,25,26)
InChIKeyNPWSEUNNGRNRFV-UHFFFAOYSA-N
XLogP2.95
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 86746713
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
CID 88690075
ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788045
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1114784
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 70354422
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid (CID 19769600) is 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(C(=O)Cc2ccccc2)C(=S)N1.
What is the InChIKey of 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is NPWSEUNNGRNRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-17(19(25)26)18(14-8-5-9-15(11-14)23(27)28)22(20(29)21-12)16(24)10-13-6-3-2-4-7-13/h2-9,11,18H,10H2,1H3,(H,21,29)(H,25,26).
What are the key properties of 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 19769600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).