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

C13H18ClN3O2S — CID 64911102

IUPAC5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC2CCCCC2O)n1
InChIInChI=1S/C13H18ClN3O2S/c1-20-13-16-7-9(14)11(17-13)12(19)15-6-8-4-2-3-5-10(8)18/h7-8,10,18H,2-6H2,1H3,(H,15,19)
InChIKeyQHYWZUIGQDJAEI-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.13
Rot. Bonds4

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

5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 64911102) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID64911102
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NCC2CCCCC2O)n1
InChIInChI=1S/C13H18ClN3O2S/c1-20-13-16-7-9(14)11(17-13)12(19)15-6-8-4-2-3-5-10(8)18/h7-8,10,18H,2-6H2,1H3,(H,15,19)
InChIKeyQHYWZUIGQDJAEI-UHFFFAOYSA-N
XLogP2.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51928172
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
4-chloro-3-fluoro-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]pyridine-2-carboxamide
CID 99778357
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 102684235
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 113472142
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 103825292
2-[[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]methyl]butanoic acid
CID 65217834
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81158519
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
CID 54945742
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
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-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 64911102) is 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NCC2CCCCC2O)n1.
What is the InChIKey of 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is QHYWZUIGQDJAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-20-13-16-7-9(14)11(17-13)12(19)15-6-8-4-2-3-5-10(8)18/h7-8,10,18H,2-6H2,1H3,(H,15,19).
What are the key properties of 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 315.83 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 64911102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).