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

C18H21ClN4O2 — CID 135386382

IUPAC5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccncc3Cl)ccc21
InChIInChI=1S/C18H21ClN4O2/c1-18(2,25)7-9-23-16-10-12(4-5-15(16)22(3)17(23)24)21-14-6-8-20-11-13(14)19/h4-6,8,10-11,25H,7,9H2,1-3H3,(H,20,21)
InChIKeyIDRSBAYBYVONNJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.29
Rot. Bonds5

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

5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386382) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386382
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccncc3Cl)ccc21
InChIInChI=1S/C18H21ClN4O2/c1-18(2,25)7-9-23-16-10-12(4-5-15(16)22(3)17(23)24)21-14-6-8-20-11-13(14)19/h4-6,8,10-11,25H,7,9H2,1-3H3,(H,20,21)
InChIKeyIDRSBAYBYVONNJ-UHFFFAOYSA-N
XLogP3.29
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386382) is 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccncc3Cl)ccc21.
What is the InChIKey of 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is IDRSBAYBYVONNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-18(2,25)7-9-23-16-10-12(4-5-15(16)22(3)17(23)24)21-14-6-8-20-11-13(14)19/h4-6,8,10-11,25H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 360.85 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).