5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one

C15H16BrN3O2 — CID 114820218

IUPAC5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(C(N)c2cc3c(cc2Br)n(C)c(=O)n3C)co1
InChIInChI=1S/C15H16BrN3O2/c1-8-4-9(7-21-8)14(17)10-5-12-13(6-11(10)16)19(3)15(20)18(12)2/h4-7,14H,17H2,1-3H3
InChIKeyVUGJBXWTHKSKLQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.59
Rot. Bonds2

About 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one

5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one (PubChem CID 114820218) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
PubChem CID114820218
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCc1cc(C(N)c2cc3c(cc2Br)n(C)c(=O)n3C)co1
InChIInChI=1S/C15H16BrN3O2/c1-8-4-9(7-21-8)14(17)10-5-12-13(6-11(10)16)19(3)15(20)18(12)2/h4-7,14H,17H2,1-3H3
InChIKeyVUGJBXWTHKSKLQ-UHFFFAOYSA-N
XLogP2.59
TPSA66.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one (CID 114820218) is 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one is Cc1cc(C(N)c2cc3c(cc2Br)n(C)c(=O)n3C)co1.
What is the InChIKey of 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VUGJBXWTHKSKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-8-4-9(7-21-8)14(17)10-5-12-13(6-11(10)16)19(3)15(20)18(12)2/h4-7,14H,17H2,1-3H3.
What are the key properties of 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one?
5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one has a molecular weight of 350.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(5-methylfuran-3-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 114820218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).