5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C22H27ClN4O3 — CID 160971618

IUPAC5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCCCC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)cn1
InChIInChI=1S/C22H27ClN4O3/c1-5-6-20(28)17-12-16(15(23)13-24-17)25-14-7-8-18-19(11-14)27(21(29)26(18)4)10-9-22(2,3)30/h7-8,11-13,30H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeySYIGTWMEBNZMGB-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.28
Rot. Bonds8

About 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 160971618) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID160971618
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCCCC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)cn1
InChIInChI=1S/C22H27ClN4O3/c1-5-6-20(28)17-12-16(15(23)13-24-17)25-14-7-8-18-19(11-14)27(21(29)26(18)4)10-9-22(2,3)30/h7-8,11-13,30H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeySYIGTWMEBNZMGB-UHFFFAOYSA-N
XLogP4.28
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one with MolForge

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Related Compounds

5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135385998
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386185
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 135386380
5-[(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386207
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
5-[[5-chloro-2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386954
N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 151819091
ethyl 7-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135386181

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 160971618) is 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is CCCC(=O)c1cc(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)cn1.
What is the InChIKey of 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is SYIGTWMEBNZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-5-6-20(28)17-12-16(15(23)13-24-17)25-14-7-8-18-19(11-14)27(21(29)26(18)4)10-9-22(2,3)30/h7-8,11-13,30H,5-6,9-10H2,1-4H3,(H,24,25).
What are the key properties of 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 430.94 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butanoyl-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 160971618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).