2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C22H21ClN4O — CID 110214401

IUPAC2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCC(c2ccnc(-c3cccnc3)n2)C1
InChIInChI=1S/C22H21ClN4O/c23-19-7-5-16(6-8-19)13-21(28)27-12-2-4-18(15-27)20-9-11-25-22(26-20)17-3-1-10-24-14-17/h1,3,5-11,14,18H,2,4,12-13,15H2
InChIKeyFBPARXLDSAWYOO-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.14
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 110214401) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID110214401
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCC(c2ccnc(-c3cccnc3)n2)C1
InChIInChI=1S/C22H21ClN4O/c23-19-7-5-16(6-8-19)13-21(28)27-12-2-4-18(15-27)20-9-11-25-22(26-20)17-3-1-10-24-14-17/h1,3,5-11,14,18H,2,4,12-13,15H2
InChIKeyFBPARXLDSAWYOO-UHFFFAOYSA-N
XLogP4.14
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-3-yl-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110214397
3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093486
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
1-[(3R)-3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819827
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110239986
2-(3-methoxyphenyl)-1-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92610382
1-[3-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110239994
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95824096
2-(4-fluorophenoxy)-1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 53137582
1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809769
2-(4-fluorophenoxy)-1-[(3S)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95093540

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 110214401) is 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCCC(c2ccnc(-c3cccnc3)n2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is FBPARXLDSAWYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-19-7-5-16(6-8-19)13-21(28)27-12-2-4-18(15-27)20-9-11-25-22(26-20)17-3-1-10-24-14-17/h1,3,5-11,14,18H,2,4,12-13,15H2.
What are the key properties of 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 392.89 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[3-(2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110214401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).