2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide

C23H22ClN5O — CID 46951717

IUPAC2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(-c2ccc(Cl)cc2)nc1)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C23H22ClN5O/c1-14(2)29-20-7-5-4-6-19(20)28-22(29)15(3)27-23(30)17-12-25-21(26-13-17)16-8-10-18(24)11-9-16/h4-15H,1-3H3,(H,27,30)
InChIKeyHIYWNLYFAKQHQS-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.22
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide

2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide (PubChem CID 46951717) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide
PubChem CID46951717
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(-c2ccc(Cl)cc2)nc1)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C23H22ClN5O/c1-14(2)29-20-7-5-4-6-19(20)28-22(29)15(3)27-23(30)17-12-25-21(26-13-17)16-8-10-18(24)11-9-16/h4-15H,1-3H3,(H,27,30)
InChIKeyHIYWNLYFAKQHQS-UHFFFAOYSA-N
XLogP5.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 46951708
5-[1-(1-propan-2-ylbenzimidazol-2-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685706
4-chloro-N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]benzamide
CID 751147
3,5-dichloro-N-[(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1H-indole-2-carboxamide
CID 99809255
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721
5-[1-(1-propan-2-ylbenzimidazol-2-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 119186029
4-chloro-N-[1-(1-propylbenzimidazol-2-yl)ethyl]benzamide
CID 17009463
N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 126821301
N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
CID 4592510
N-[(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]butanamide
CID 751172
4-chloro-N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009483
4-chloro-N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009491

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide (CID 46951717) is 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide is CC(NC(=O)c1cnc(-c2ccc(Cl)cc2)nc1)c1nc2ccccc2n1C(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is HIYWNLYFAKQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-14(2)29-20-7-5-4-6-19(20)28-22(29)15(3)27-23(30)17-12-25-21(26-13-17)16-8-10-18(24)11-9-16/h4-15H,1-3H3,(H,27,30).
What are the key properties of 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide?
2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 419.92 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46951717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).