3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one

C17H13N3O2 — CID 135441421

IUPAC3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESO=c1[nH]c2nc3ccccc3n2c(O)c1Cc1ccccc1
InChIInChI=1S/C17H13N3O2/c21-15-12(10-11-6-2-1-3-7-11)16(22)20-14-9-5-4-8-13(14)18-17(20)19-15/h1-9,22H,10H2,(H,18,19,21)
InChIKeyOKIRXNPJXYYAAX-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.47
Rot. Bonds2

About 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one

3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one (PubChem CID 135441421) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
PubChem CID135441421
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESO=c1[nH]c2nc3ccccc3n2c(O)c1Cc1ccccc1
InChIInChI=1S/C17H13N3O2/c21-15-12(10-11-6-2-1-3-7-11)16(22)20-14-9-5-4-8-13(14)18-17(20)19-15/h1-9,22H,10H2,(H,18,19,21)
InChIKeyOKIRXNPJXYYAAX-UHFFFAOYSA-N
XLogP2.47
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one (CID 135441421) is 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one is O=c1[nH]c2nc3ccccc3n2c(O)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one?
The InChIKey is OKIRXNPJXYYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-15-12(10-11-6-2-1-3-7-11)16(22)20-14-9-5-4-8-13(14)18-17(20)19-15/h1-9,22H,10H2,(H,18,19,21).
What are the key properties of 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one?
3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one has a molecular weight of 291.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one is sourced from PubChem (CID 135441421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).