2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

C21H27N3O — CID 95093484

IUPAC2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC[C@@H](c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C21H27N3O/c1-3-16(4-2)21(25)24-14-8-11-18(15-24)19-12-13-22-20(23-19)17-9-6-5-7-10-17/h5-7,9-10,12-13,16,18H,3-4,8,11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyLSLLYPCTZBQJHJ-GOSISDBHSA-N
MW337.47 g/mol
LogP4.29
Rot. Bonds5

About 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (PubChem CID 95093484) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
PubChem CID95093484
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC[C@@H](c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C21H27N3O/c1-3-16(4-2)21(25)24-14-8-11-18(15-24)19-12-13-22-20(23-19)17-9-6-5-7-10-17/h5-7,9-10,12-13,16,18H,3-4,8,11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyLSLLYPCTZBQJHJ-GOSISDBHSA-N
XLogP4.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093486
2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95093540
2-(4-fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 53137582
1-[3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 53137653
(2-methylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137639
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
cyclopentyl-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093558
2-ethoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 75517382
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
pyridin-3-yl-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110214397
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752
2-ethyl-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219956

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (CID 95093484) is 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC[C@@H](c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The InChIKey is LSLLYPCTZBQJHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-16(4-2)21(25)24-14-8-11-18(15-24)19-12-13-22-20(23-19)17-9-6-5-7-10-17/h5-7,9-10,12-13,16,18H,3-4,8,11,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one has a molecular weight of 337.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95093484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).