[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone

C22H27N3O2 — CID 42162188

IUPAC[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
SMILESCc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)[C@@H]3CCOC3)C2)c1
InChIInChI=1S/C22H27N3O2/c1-15-5-3-6-17(11-15)20-12-23-16(2)24-21(20)18-7-4-9-25(13-18)22(26)19-8-10-27-14-19/h3,5-6,11-12,18-19H,4,7-10,13-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyNJTRSFQQRHWSGJ-RBUKOAKNSA-N
MW365.48 g/mol
LogP3.50
Rot. Bonds3

About [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone

[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 42162188) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID42162188
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
SMILESCc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)[C@@H]3CCOC3)C2)c1
InChIInChI=1S/C22H27N3O2/c1-15-5-3-6-17(11-15)20-12-23-16(2)24-21(20)18-7-4-9-25(13-18)22(26)19-8-10-27-14-19/h3,5-6,11-12,18-19H,4,7-10,13-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyNJTRSFQQRHWSGJ-RBUKOAKNSA-N
XLogP3.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 45178854
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
(5S)-5-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 45189466
(E)-4-methyl-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]pent-2-en-1-one
CID 45211994
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 26354732
(E)-3-(3,5-difluorophenyl)-1-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 45190662
(3-ethyl-1-methylpyrazol-5-yl)-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45190133
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
3-(3,4-dimethoxyphenyl)-1-[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 42238811
[(3R)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 42190336
cyclopentyl-[(3R)-3-[3-(3-methylphenyl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95819177
[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 42191212

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone (CID 42162188) is [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone is Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)[C@@H]3CCOC3)C2)c1.
What is the InChIKey of [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is NJTRSFQQRHWSGJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-5-3-6-17(11-15)20-12-23-16(2)24-21(20)18-7-4-9-25(13-18)22(26)19-8-10-27-14-19/h3,5-6,11-12,18-19H,4,7-10,13-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone?
[(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 42162188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).