methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate

C22H21N3O4S — CID 3404928

IUPACmethyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(C)cc(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-14-13-19(26)25(18-7-5-4-6-8-18)22(23-14)30-15(2)20(27)24-17-11-9-16(10-12-17)21(28)29-3/h4-13,15H,1-3H3,(H,24,27)
InChIKeyQIINAHZRMDYTPK-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.45
Rot. Bonds6

About methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate

methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate (PubChem CID 3404928) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate
PubChem CID3404928
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(C)cc(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H21N3O4S/c1-14-13-19(26)25(18-7-5-4-6-8-18)22(23-14)30-15(2)20(27)24-17-11-9-16(10-12-17)21(28)29-3/h4-13,15H,1-3H3,(H,24,27)
InChIKeyQIINAHZRMDYTPK-UHFFFAOYSA-N
XLogP3.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 41155155
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 4033364
N-(4-chlorophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4656952
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
(2R)-N-(4-acetylphenyl)-2-[[5-(4-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136911514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate (CID 3404928) is methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)Sc2nc(C)cc(=O)n2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate?
The InChIKey is QIINAHZRMDYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-13-19(26)25(18-7-5-4-6-8-18)22(23-14)30-15(2)20(27)24-17-11-9-16(10-12-17)21(28)29-3/h4-13,15H,1-3H3,(H,24,27).
What are the key properties of methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate?
methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate has a molecular weight of 423.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 3404928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).