5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide

C13H11ClFN3OS — CID 46586010

IUPAC5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C13H11ClFN3OS/c1-20-13-17-7-10(14)11(18-13)12(19)16-6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3,(H,16,19)
InChIKeyAJZUDXYYQGRXNH-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.92
Rot. Bonds4

About 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 46586010) has the molecular formula C13H11ClFN3OS and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID46586010
Molecular FormulaC13H11ClFN3OS
Molecular Weight311.77 g/mol
Exact Mass311.03
IUPAC Name5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C13H11ClFN3OS/c1-20-13-17-7-10(14)11(18-13)12(19)16-6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3,(H,16,19)
InChIKeyAJZUDXYYQGRXNH-UHFFFAOYSA-N
XLogP2.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
5-chloro-N-[(3-fluorophenyl)methyl]-2-(methylamino)pyridine-4-carboxamide
CID 114922058
6-chloro-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 24903422
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51940380
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
2-chloro-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91820954
5-chloro-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46473976

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 46586010) is 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is AJZUDXYYQGRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS/c1-20-13-17-7-10(14)11(18-13)12(19)16-6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3,(H,16,19).
What are the key properties of 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 46586010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).