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

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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).