N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

C16H15ClN4OS — CID 33227591

IUPACN-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN4OS/c1-10-14(7-18)16(21-11(2)20-10)23-9-15(22)19-8-12-3-5-13(17)6-4-12/h3-6H,8-9H2,1-2H3,(H,19,22)
InChIKeyADBFVNCEWLJQDY-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.03
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 33227591) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
PubChem CID33227591
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN4OS/c1-10-14(7-18)16(21-11(2)20-10)23-9-15(22)19-8-12-3-5-13(17)6-4-12/h3-6H,8-9H2,1-2H3,(H,19,22)
InChIKeyADBFVNCEWLJQDY-UHFFFAOYSA-N
XLogP3.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 33229890
N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 78902505
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 23007680
2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 1005639
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 36897014
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (CID 33227591) is N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is Cc1nc(C)c(C#N)c(SCC(=O)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is ADBFVNCEWLJQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-10-14(7-18)16(21-11(2)20-10)23-9-15(22)19-8-12-3-5-13(17)6-4-12/h3-6H,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 346.84 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 33227591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).