(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

C13H18ClN3O2S — CID 62467198

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCCC2CCCO)n1
InChIInChI=1S/C13H18ClN3O2S/c1-20-13-15-8-10(14)11(16-13)12(19)17-6-2-4-9(17)5-3-7-18/h8-9,18H,2-7H2,1H3
InChIKeyQNWYHBKFTYQWFX-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.23
Rot. Bonds5

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (PubChem CID 62467198) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
PubChem CID62467198
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCCC2CCCO)n1
InChIInChI=1S/C13H18ClN3O2S/c1-20-13-15-8-10(14)11(16-13)12(19)17-6-2-4-9(17)5-3-7-18/h8-9,18H,2-7H2,1H3
InChIKeyQNWYHBKFTYQWFX-UHFFFAOYSA-N
XLogP2.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 30777913
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371144
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 62466811
(4,5-dichloro-1H-pyrrol-2-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468946
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79409987
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 102684235
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 62468426
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 6463586
(1,5-dimethylpyrrol-2-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468058
(4-amino-1H-pyrazol-5-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 63103971
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(4-methyl-1,2-oxazol-5-yl)methanone
CID 66335558
(1,5-dimethylpyrazol-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 55076306

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (CID 62467198) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is CSc1ncc(Cl)c(C(=O)N2CCCC2CCCO)n1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The InChIKey is QNWYHBKFTYQWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-20-13-15-8-10(14)11(16-13)12(19)17-6-2-4-9(17)5-3-7-18/h8-9,18H,2-7H2,1H3.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone has a molecular weight of 315.83 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62467198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).