3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C22H20ClN5O — CID 24735766

IUPAC3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C22H20ClN5O/c23-17-7-5-15(6-8-17)16-13-24-21(25-14-16)27-11-9-18(10-12-27)28-20-4-2-1-3-19(20)26-22(28)29/h1-8,13-14,18H,9-12H2,(H,26,29)
InChIKeyUPEOAIGVFFBEIO-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.28
Rot. Bonds3

About 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 24735766) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID24735766
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C22H20ClN5O/c23-17-7-5-15(6-8-17)16-13-24-21(25-14-16)27-11-9-18(10-12-27)28-20-4-2-1-3-19(20)26-22(28)29/h1-8,13-14,18H,9-12H2,(H,26,29)
InChIKeyUPEOAIGVFFBEIO-UHFFFAOYSA-N
XLogP4.28
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
CID 162396659
6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 9819683
12-Benzyl-4-(4-chlorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11069196
2-[3-(4-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11269073
1-(4-Chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea
CID 11581960
4-(2,4-Dichlorophenyl)-1-(4-phenylpyrimidin-2-yl)pyrrolidin-3-amine
CID 11998979
4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic acid (4-cyclohexyl-phenyl)-amide
CID 21037629
6-(4-Amino-4-(2,4-dichlorobenzyl)piperidin-1-yl)-7H-purin-8(9H)-one
CID 45142257
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-chlorophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one
CID 53311223
4-amino-N-[(4-chlorophenyl)-phenylmethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750382
4-amino-N-[1-(4-chlorophenyl)-2-phenylethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750391

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 24735766) is 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1.
What is the InChIKey of 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is UPEOAIGVFFBEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-17-7-5-15(6-8-17)16-13-24-21(25-14-16)27-11-9-18(10-12-27)28-20-4-2-1-3-19(20)26-22(28)29/h1-8,13-14,18H,9-12H2,(H,26,29).
What are the key properties of 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 405.89 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 24735766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).