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

C18H20BrClN4O2 — CID 135386045

IUPAC5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Br)ncc3Cl)ccc21
InChIInChI=1S/C18H20BrClN4O2/c1-18(2,26)6-7-24-15-8-11(4-5-14(15)23(3)17(24)25)22-13-9-16(19)21-10-12(13)20/h4-5,8-10,26H,6-7H2,1-3H3,(H,21,22)
InChIKeyZJDGJWRGRXGMSJ-UHFFFAOYSA-N
MW439.74 g/mol
LogP4.06
Rot. Bonds5

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

5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386045) has the molecular formula C18H20BrClN4O2 and a molecular weight of 439.74 g/mol. Its IUPAC name is 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386045
Molecular FormulaC18H20BrClN4O2
Molecular Weight439.74 g/mol
Exact Mass438.05
IUPAC Name5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Br)ncc3Cl)ccc21
InChIInChI=1S/C18H20BrClN4O2/c1-18(2,26)6-7-24-15-8-11(4-5-14(15)23(3)17(24)25)22-13-9-16(19)21-10-12(13)20/h4-5,8-10,26H,6-7H2,1-3H3,(H,21,22)
InChIKeyZJDGJWRGRXGMSJ-UHFFFAOYSA-N
XLogP4.06
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386045) is 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Br)ncc3Cl)ccc21.
What is the InChIKey of 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is ZJDGJWRGRXGMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O2/c1-18(2,26)6-7-24-15-8-11(4-5-14(15)23(3)17(24)25)22-13-9-16(19)21-10-12(13)20/h4-5,8-10,26H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 439.74 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).