N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide

C19H23ClN4O2S — CID 9145710

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide
SMILESCSc1nc(C)c(CCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(C)n1
InChIInChI=1S/C19H23ClN4O2S/c1-12-14(13(2)22-19(21-12)27-4)9-10-18(26)24(3)11-17(25)23-16-8-6-5-7-15(16)20/h5-8H,9-11H2,1-4H3,(H,23,25)
InChIKeySOIOBZYFCIZZNK-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.50
Rot. Bonds7

About N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide

N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide (PubChem CID 9145710) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide
PubChem CID9145710
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide
SMILESCSc1nc(C)c(CCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(C)n1
InChIInChI=1S/C19H23ClN4O2S/c1-12-14(13(2)22-19(21-12)27-4)9-10-18(26)24(3)11-17(25)23-16-8-6-5-7-15(16)20/h5-8H,9-11H2,1-4H3,(H,23,25)
InChIKeySOIOBZYFCIZZNK-UHFFFAOYSA-N
XLogP3.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 38663684
2-(2-chloroanilino)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37471792
2-anilino-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37229214
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-ethylbenzamide
CID 35305549
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 9145607
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
N-(2-chlorophenyl)-2-[methyl-[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]acetamide
CID 7799529
N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-fluorobenzamide
CID 9409680
N-(2-chlorophenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9409895
N-[2-(2-chloroanilino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 31971689
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2,3-dimethylanilino)-N-methylacetamide
CID 26505954
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide (CID 9145710) is N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide is CSc1nc(C)c(CCC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(C)n1.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
The InChIKey is SOIOBZYFCIZZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-12-14(13(2)22-19(21-12)27-4)9-10-18(26)24(3)11-17(25)23-16-8-6-5-7-15(16)20/h5-8H,9-11H2,1-4H3,(H,23,25).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide has a molecular weight of 406.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-methylpropanamide is sourced from PubChem (CID 9145710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).