1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide

C21H20N6O3S — CID 50926829

IUPAC1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)c1
InChIInChI=1S/C21H20N6O3S/c1-13(28)14-3-2-4-16(9-14)24-19(29)11-31-20-10-18(22-12-23-20)27-8-7-17(26-27)21(30)25-15-5-6-15/h2-4,7-10,12,15H,5-6,11H2,1H3,(H,24,29)(H,25,30)
InChIKeyZCVVVTRFWYYYCF-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.49
Rot. Bonds8

About 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide

1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide (PubChem CID 50926829) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide
PubChem CID50926829
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide
SMILESCC(=O)c1cccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)c1
InChIInChI=1S/C21H20N6O3S/c1-13(28)14-3-2-4-16(9-14)24-19(29)11-31-20-10-18(22-12-23-20)27-8-7-17(26-27)21(30)25-15-5-6-15/h2-4,7-10,12,15H,5-6,11H2,1H3,(H,24,29)(H,25,30)
InChIKeyZCVVVTRFWYYYCF-UHFFFAOYSA-N
XLogP2.49
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-1-[6-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]pyrazole-3-carboxamide
CID 50926828
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
N-(3-methylphenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53012098
N-cyclopropyl-3-[[2-(1-phenylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25475114
N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136669
N'-(3-acetylphenyl)-N-cyclopentylpropanediamide
CID 108942255
2-N-(3-acetylphenyl)-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095376
4-N-(3-acetylphenyl)-2-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080981
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 95093231
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
N-(3-acetylphenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304963

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide?
The IUPAC name of 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide (CID 50926829) is 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide?
The canonical SMILES for 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide is CC(=O)c1cccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)c1.
What is the InChIKey of 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide?
The InChIKey is ZCVVVTRFWYYYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13(28)14-3-2-4-16(9-14)24-19(29)11-31-20-10-18(22-12-23-20)27-8-7-17(26-27)21(30)25-15-5-6-15/h2-4,7-10,12,15H,5-6,11H2,1H3,(H,24,29)(H,25,30).
What are the key properties of 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide?
1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-acetylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-cyclopropylpyrazole-3-carboxamide is sourced from PubChem (CID 50926829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).