5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one

C18H22ClN3O — CID 123735245

IUPAC5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one
SMILESCn1c2c(n(CC(C)(C)C)c1=O)=CCC(c1cccc(Cl)n1)C=2
InChIInChI=1S/C18H22ClN3O/c1-18(2,3)11-22-14-9-8-12(10-15(14)21(4)17(22)23)13-6-5-7-16(19)20-13/h5-7,9-10,12H,8,11H2,1-4H3
InChIKeyRTNDRKSEBNIEBE-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.03
Rot. Bonds2

About 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one

5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one (PubChem CID 123735245) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one
PubChem CID123735245
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one
SMILESCn1c2c(n(CC(C)(C)C)c1=O)=CCC(c1cccc(Cl)n1)C=2
InChIInChI=1S/C18H22ClN3O/c1-18(2,3)11-22-14-9-8-12(10-15(14)21(4)17(22)23)13-6-5-7-16(19)20-13/h5-7,9-10,12H,8,11H2,1-4H3
InChIKeyRTNDRKSEBNIEBE-UHFFFAOYSA-N
XLogP2.03
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloroquinoxalin-2-yl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
CID 56655970
1-(2,2-dimethylbutyl)-3-methyl-5-(3-pyrazol-1-ylcyclohexa-2,4-dien-1-yl)imidazo[4,5-b]pyridin-2-one
CID 123409650
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749
5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
CID 56655730
1-(2,2-dimethylpropyl)-3-methyl-5-piperidin-3-ylimidazo[4,5-b]pyridin-2-one
CID 71136197
tert-butyl N-[4-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate
CID 71128770
3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 54761748
5-(5-azatricyclo[5.4.0.01,6]undeca-2,4,8-trien-10-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 123220377
N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxo-5,6-dihydroimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]cyclopropanecarboxamide
CID 71136722
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-6-methoxybenzonitrile
CID 89497472
(4S,5S)-5-(6-chloro-2-pyridinyl)-4-methyl-1,3-oxazolidin-2-one
CID 88580234

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one (CID 123735245) is 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one is Cn1c2c(n(CC(C)(C)C)c1=O)=CCC(c1cccc(Cl)n1)C=2.
What is the InChIKey of 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one?
The InChIKey is RTNDRKSEBNIEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-18(2,3)11-22-14-9-8-12(10-15(14)21(4)17(22)23)13-6-5-7-16(19)20-13/h5-7,9-10,12H,8,11H2,1-4H3.
What are the key properties of 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one?
5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one has a molecular weight of 331.85 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)-3-methyl-5,6-dihydrobenzimidazol-2-one is sourced from PubChem (CID 123735245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).