(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

C17H18ClN3O2S — CID 30777913

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2nc(SC)ncc2Cl)cc1
InChIInChI=1S/C17H18ClN3O2S/c1-23-12-7-5-11(6-8-12)14-4-3-9-21(14)16(22)15-13(18)10-19-17(20-15)24-2/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyRSDNJMKNFCXXPI-AWEZNQCLSA-N
MW363.87 g/mol
LogP3.84
Rot. Bonds4

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 30777913) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID30777913
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2nc(SC)ncc2Cl)cc1
InChIInChI=1S/C17H18ClN3O2S/c1-23-12-7-5-11(6-8-12)14-4-3-9-21(14)16(22)15-13(18)10-19-17(20-15)24-2/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyRSDNJMKNFCXXPI-AWEZNQCLSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62467198
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
(5-ethyl-1,3-oxazol-4-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 136527266
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 50747341
(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 34608733
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 32985933
(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78779298
(3,6-dichloro-2-pyridinyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 30417532

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 30777913) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)c2nc(SC)ncc2Cl)cc1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is RSDNJMKNFCXXPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-23-12-7-5-11(6-8-12)14-4-3-9-21(14)16(22)15-13(18)10-19-17(20-15)24-2/h5-8,10,14H,3-4,9H2,1-2H3/t14-/m0/s1.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 363.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 30777913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).