1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea

C16H15FN4O2 — CID 49251821

IUPAC1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea
SMILESCn1c(=O)n(C)c2cc(NC(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H15FN4O2/c1-20-13-8-7-12(9-14(13)21(2)16(20)23)19-15(22)18-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyQYRNDTGTWUQPHV-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.66
Rot. Bonds2

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea (PubChem CID 49251821) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea
PubChem CID49251821
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea
SMILESCn1c(=O)n(C)c2cc(NC(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H15FN4O2/c1-20-13-8-7-12(9-14(13)21(2)16(20)23)19-15(22)18-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyQYRNDTGTWUQPHV-UHFFFAOYSA-N
XLogP2.66
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea (CID 49251821) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea is Cn1c(=O)n(C)c2cc(NC(=O)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea?
The InChIKey is QYRNDTGTWUQPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-20-13-8-7-12(9-14(13)21(2)16(20)23)19-15(22)18-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea?
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea has a molecular weight of 314.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 49251821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).