5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one

C16H16BrN3O2 — CID 148543674

IUPAC5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one
SMILESC[C@H](CO)Cn1c(=O)n(-c2ccncc2)c2ccc(Br)cc21
InChIInChI=1S/C16H16BrN3O2/c1-11(10-21)9-19-15-8-12(17)2-3-14(15)20(16(19)22)13-4-6-18-7-5-13/h2-8,11,21H,9-10H2,1H3/t11-/m0/s1
InChIKeyMSRFTMKYKKCOOQ-NSHDSACASA-N
MW362.23 g/mol
LogP2.58
Rot. Bonds4

About 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one

5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one (PubChem CID 148543674) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one
PubChem CID148543674
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one
SMILESC[C@H](CO)Cn1c(=O)n(-c2ccncc2)c2ccc(Br)cc21
InChIInChI=1S/C16H16BrN3O2/c1-11(10-21)9-19-15-8-12(17)2-3-14(15)20(16(19)22)13-4-6-18-7-5-13/h2-8,11,21H,9-10H2,1H3/t11-/m0/s1
InChIKeyMSRFTMKYKKCOOQ-NSHDSACASA-N
XLogP2.58
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one?
The IUPAC name of 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one (CID 148543674) is 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one is C[C@H](CO)Cn1c(=O)n(-c2ccncc2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one?
The InChIKey is MSRFTMKYKKCOOQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-11(10-21)9-19-15-8-12(17)2-3-14(15)20(16(19)22)13-4-6-18-7-5-13/h2-8,11,21H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one?
5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one has a molecular weight of 362.23 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2S)-3-hydroxy-2-methylpropyl]-1-pyridin-4-ylbenzimidazol-2-one is sourced from PubChem (CID 148543674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).