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

C20H25N3O — CID 95093486

IUPAC3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC[C@@H](c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H25N3O/c1-15(2)13-19(24)23-12-6-9-17(14-23)18-10-11-21-20(22-18)16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17H,6,9,12-14H2,1-2H3/t17-/m1/s1
InChIKeyCPPSAHKXUUCCAM-QGZVFWFLSA-N
MW323.44 g/mol
LogP3.90
Rot. Bonds4

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

3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (PubChem CID 95093486) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
PubChem CID95093486
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC[C@@H](c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H25N3O/c1-15(2)13-19(24)23-12-6-9-17(14-23)18-10-11-21-20(22-18)16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17H,6,9,12-14H2,1-2H3/t17-/m1/s1
InChIKeyCPPSAHKXUUCCAM-QGZVFWFLSA-N
XLogP3.90
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093484
2-(4-fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 53137582
2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95093540
1-[3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 53137653
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
1-[(3R)-3-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95093752
(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
1-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95093556
2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110214401
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (CID 95093486) is 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC[C@@H](c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The InChIKey is CPPSAHKXUUCCAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O/c1-15(2)13-19(24)23-12-6-9-17(14-23)18-10-11-21-20(22-18)16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17H,6,9,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95093486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).