(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone

C13H18ClN3OS — CID 19245711

IUPAC(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCSc1ncc(Cl)c(C(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C13H18ClN3OS/c1-3-19-13-15-8-10(14)11(16-13)12(18)17-6-4-9(2)5-7-17/h8-9H,3-7H2,1-2H3
InChIKeyTXBNWQFTMIFQIL-UHFFFAOYSA-N
MW299.83 g/mol
LogP3.11
Rot. Bonds3

About (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone

(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 19245711) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID19245711
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCSc1ncc(Cl)c(C(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C13H18ClN3OS/c1-3-19-13-15-8-10(14)11(16-13)12(18)17-6-4-9(2)5-7-17/h8-9H,3-7H2,1-2H3
InChIKeyTXBNWQFTMIFQIL-UHFFFAOYSA-N
XLogP3.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 19154736
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371144
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46552669
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 55032845
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644450
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 56821641
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43047382
(4-chloro-6-methyl-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 81225286
(6-amino-3-chloro-2-pyridinyl)-(4-ethylpiperidin-1-yl)methanone
CID 55041866
1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidine-4-carbonitrile
CID 49061113
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 62086699

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone (CID 19245711) is (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone is CCSc1ncc(Cl)c(C(=O)N2CCC(C)CC2)n1.
What is the InChIKey of (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is TXBNWQFTMIFQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-3-19-13-15-8-10(14)11(16-13)12(18)17-6-4-9(2)5-7-17/h8-9H,3-7H2,1-2H3.
What are the key properties of (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone?
(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 299.83 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 19245711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).