N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

C13H12ClN3OS — CID 20899656

IUPACN-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1
InChIInChI=1S/C13H12ClN3OS/c1-8-11(7-15-13(16-8)19-2)12(18)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,18)
InChIKeyQQGFMJRWPGIRDB-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.41
Rot. Bonds3

About N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide

N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 20899656) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID20899656
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC NameN-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1
InChIInChI=1S/C13H12ClN3OS/c1-8-11(7-15-13(16-8)19-2)12(18)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,18)
InChIKeyQQGFMJRWPGIRDB-UHFFFAOYSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide (CID 20899656) is N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1.
What is the InChIKey of N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is QQGFMJRWPGIRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-8-11(7-15-13(16-8)19-2)12(18)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,18).
What are the key properties of N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide?
N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 293.78 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 20899656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).