1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone

C21H27N3O — CID 56899461

IUPAC1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2ccnc(C(C)C)n2)CC1
InChIInChI=1S/C21H27N3O/c1-16(2)20-22-12-9-19(23-20)15-24-13-10-21(11-14-24,17(3)25)18-7-5-4-6-8-18/h4-9,12,16H,10-11,13-15H2,1-3H3
InChIKeyKKGSHPJNLLDAJU-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone

1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone (PubChem CID 56899461) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone
PubChem CID56899461
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2ccnc(C(C)C)n2)CC1
InChIInChI=1S/C21H27N3O/c1-16(2)20-22-12-9-19(23-20)15-24-13-10-21(11-14-24,17(3)25)18-7-5-4-6-8-18/h4-9,12,16H,10-11,13-15H2,1-3H3
InChIKeyKKGSHPJNLLDAJU-UHFFFAOYSA-N
XLogP3.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915746
8-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 56866442
2-phenyl-1-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]ethanone
CID 95896053
1-[1-[[4-(4-acetylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 42859164
4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-oxazepane-6-carboxylic acid
CID 138377685
1-[1-[[4-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 42859167
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771
ethane;1-(1-methyl-4-phenylpiperidin-4-yl)ethanone
CID 142234694
N-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxamide
CID 131900167
5-methyl-5-[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 56713229
2,2-dimethyl-N-[[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95202302
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate
CID 75421629

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone (CID 56899461) is 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone is CC(=O)C1(c2ccccc2)CCN(Cc2ccnc(C(C)C)n2)CC1.
What is the InChIKey of 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone?
The InChIKey is KKGSHPJNLLDAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(2)20-22-12-9-19(23-20)15-24-13-10-21(11-14-24,17(3)25)18-7-5-4-6-8-18/h4-9,12,16H,10-11,13-15H2,1-3H3.
What are the key properties of 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone?
1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone has a molecular weight of 337.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 56899461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).