1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea

C15H14N4O4 — CID 21365954

IUPAC1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3occc(=O)c3O)cc2[nH]1
InChIInChI=1S/C15H14N4O4/c1-2-16-15(22)19-14-17-9-4-3-8(7-10(9)18-14)13-12(21)11(20)5-6-23-13/h3-7,21H,2H2,1H3,(H3,16,17,18,19,22)
InChIKeyXBTHGTVVAJFCFN-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.03
Rot. Bonds3

About 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 21365954) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea
PubChem CID21365954
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2ccc(-c3occc(=O)c3O)cc2[nH]1
InChIInChI=1S/C15H14N4O4/c1-2-16-15(22)19-14-17-9-4-3-8(7-10(9)18-14)13-12(21)11(20)5-6-23-13/h3-7,21H,2H2,1H3,(H3,16,17,18,19,22)
InChIKeyXBTHGTVVAJFCFN-UHFFFAOYSA-N
XLogP2.03
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(2,6-dimethoxyphenyl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 71655403
5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylic acid
CID 21366066
ethyl 5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]pyridine-3-carboxylate
CID 21366074
tert-butyl N-[[5-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59771117
1-ethyl-3-[6-[2-(3-hydroxypyrrolidin-1-yl)pyrimidin-5-yl]-1H-benzimidazol-2-yl]urea
CID 21365939
CID 89325071
CID 89325071
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-ethylurea
CID 11554007
1-[6-[4-(dimethylphosphorylmethyl)imidazol-1-yl]-1H-benzimidazol-2-yl]-3-ethylurea
CID 21366041
1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea
CID 67044692
CID 89324885
CID 89324885
1-(2-methylpropyl)-3-[6-[[2-(2-methylpropylcarbamoylamino)-3H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]urea
CID 142774089

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea (CID 21365954) is 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(-c3occc(=O)c3O)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is XBTHGTVVAJFCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-2-16-15(22)19-14-17-9-4-3-8(7-10(9)18-14)13-12(21)11(20)5-6-23-13/h3-7,21H,2H2,1H3,(H3,16,17,18,19,22).
What are the key properties of 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 314.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(3-hydroxy-4-oxopyran-2-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 21365954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).