2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile

C20H22ClN5O2 — CID 135386016

IUPAC2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile
SMILESCc1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C20H22ClN5O2/c1-12-9-15(14(11-22)18(21)23-12)24-13-5-6-16-17(10-13)26(19(27)25(16)4)8-7-20(2,3)28/h5-6,9-10,28H,7-8H2,1-4H3,(H,23,24)
InChIKeyNJYXMUGNNCVJPP-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.47
Rot. Bonds5

About 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile

2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile (PubChem CID 135386016) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile
PubChem CID135386016
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile
SMILESCc1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C20H22ClN5O2/c1-12-9-15(14(11-22)18(21)23-12)24-13-5-6-16-17(10-13)26(19(27)25(16)4)8-7-20(2,3)28/h5-6,9-10,28H,7-8H2,1-4H3,(H,23,24)
InChIKeyNJYXMUGNNCVJPP-UHFFFAOYSA-N
XLogP3.47
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386866
2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386741
2-Chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
CID 146020594
2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 146020597
2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 146035908
5-[(3-Chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386382
5-[(2,3-Dichloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385997
4-Chloro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
CID 135386310
2-chloro-4-[[3-[(3S)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386944
2-Chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135387021
4-[(3-Butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile
CID 155536551
2-Chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 155543278

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile (CID 135386016) is 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile is Cc1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile?
The InChIKey is NJYXMUGNNCVJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12-9-15(14(11-22)18(21)23-12)24-13-5-6-16-17(10-13)26(19(27)25(16)4)8-7-20(2,3)28/h5-6,9-10,28H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile?
2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile has a molecular weight of 399.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 135386016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).