5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

C13H12ClN3O2S — CID 60728722

IUPAC5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc(CO)c2)n1
InChIInChI=1S/C13H12ClN3O2S/c1-20-13-15-6-10(14)11(17-13)12(19)16-9-4-2-3-8(5-9)7-18/h2-6,18H,7H2,1H3,(H,16,19)
InChIKeyFPPAIWQKKSLVCQ-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.60
Rot. Bonds4

About 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 60728722) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID60728722
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc(CO)c2)n1
InChIInChI=1S/C13H12ClN3O2S/c1-20-13-15-6-10(14)11(17-13)12(19)16-9-4-2-3-8(5-9)7-18/h2-6,18H,7H2,1H3,(H,16,19)
InChIKeyFPPAIWQKKSLVCQ-UHFFFAOYSA-N
XLogP2.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052194
5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 36860018
5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653873
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
3,5-dichloro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629922
2-chloro-5-fluoro-N-[3-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 114034177
3,5-dichloro-N-[3-(hydroxymethyl)phenyl]-2-iodobenzamide
CID 60630083
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 60728722) is 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2cccc(CO)c2)n1.
What is the InChIKey of 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is FPPAIWQKKSLVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-20-13-15-6-10(14)11(17-13)12(19)16-9-4-2-3-8(5-9)7-18/h2-6,18H,7H2,1H3,(H,16,19).
What are the key properties of 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 309.78 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 60728722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).