5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide

C13H12ClN3OS — CID 1258492

IUPAC5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C13H12ClN3OS/c1-8-4-3-5-9(6-8)16-12(18)11-10(14)7-15-13(17-11)19-2/h3-7H,1-2H3,(H,16,18)
InChIKeySWISVVFGINVCBP-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.41
Rot. Bonds3

About 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 1258492) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID1258492
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C13H12ClN3OS/c1-8-4-3-5-9(6-8)16-12(18)11-10(14)7-15-13(17-11)19-2/h3-7H,1-2H3,(H,16,18)
InChIKeySWISVVFGINVCBP-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 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 1258492) is 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1.
What is the InChIKey of 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is SWISVVFGINVCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-8-4-3-5-9(6-8)16-12(18)11-10(14)7-15-13(17-11)19-2/h3-7H,1-2H3,(H,16,18).
What are the key properties of 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-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 5-chloro-N-(3-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 1258492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).