2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

C17H16Cl2N4OS — CID 36897014

IUPAC2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H16Cl2N4OS/c1-10-13(7-20)17(22-11(2)21-10)25-9-16(24)23(3)8-12-4-5-14(18)15(19)6-12/h4-6H,8-9H2,1-3H3
InChIKeyHDMBTINTLATUIL-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.02
Rot. Bonds5

About 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (PubChem CID 36897014) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
PubChem CID36897014
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H16Cl2N4OS/c1-10-13(7-20)17(22-11(2)21-10)25-9-16(24)23(3)8-12-4-5-14(18)15(19)6-12/h4-6H,8-9H2,1-3H3
InChIKeyHDMBTINTLATUIL-UHFFFAOYSA-N
XLogP4.02
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 8806601
N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227591
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
CID 24652117
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27967544
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 34358258
N-[(3,4-dichlorophenyl)methyl]-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 112792453
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 27987631
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 7491707
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 33229890
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-cyclopropylacetamide
CID 55530747
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide (CID 36897014) is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is Cc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
The InChIKey is HDMBTINTLATUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-10-13(7-20)17(22-11(2)21-10)25-9-16(24)23(3)8-12-4-5-14(18)15(19)6-12/h4-6H,8-9H2,1-3H3.
What are the key properties of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide?
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide has a molecular weight of 395.32 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 36897014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).