2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one

C18H14N4O2 — CID 67418389

IUPAC2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCn1c(-c2cccc(-c3ccc4nc[nH]c4c3)c2)ncc(O)c1=O
InChIInChI=1S/C18H14N4O2/c1-22-17(19-9-16(23)18(22)24)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-10-20-14/h2-10,23H,1H3,(H,20,21)
InChIKeyBLIWUALRIJJADO-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.70
Rot. Bonds2

About 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one

2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 67418389) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID67418389
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCn1c(-c2cccc(-c3ccc4nc[nH]c4c3)c2)ncc(O)c1=O
InChIInChI=1S/C18H14N4O2/c1-22-17(19-9-16(23)18(22)24)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-10-20-14/h2-10,23H,1H3,(H,20,21)
InChIKeyBLIWUALRIJJADO-UHFFFAOYSA-N
XLogP2.70
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one (CID 67418389) is 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one is Cn1c(-c2cccc(-c3ccc4nc[nH]c4c3)c2)ncc(O)c1=O.
What is the InChIKey of 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is BLIWUALRIJJADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-22-17(19-9-16(23)18(22)24)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-10-20-14/h2-10,23H,1H3,(H,20,21).
What are the key properties of 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one?
2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 318.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3H-benzimidazol-5-yl)phenyl]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 67418389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).