2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one

C16H13N3O — CID 135753962

IUPAC2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1
InChIInChI=1S/C16H13N3O/c20-16-11-14(13-6-8-17-9-7-13)18-15(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19,20)
InChIKeyXJGHOMYSFWXDDP-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.42
Rot. Bonds3

About 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one

2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135753962) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135753962
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1
InChIInChI=1S/C16H13N3O/c20-16-11-14(13-6-8-17-9-7-13)18-15(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19,20)
InChIKeyXJGHOMYSFWXDDP-UHFFFAOYSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135753962) is 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc(-c2ccncc2)nc(Cc2ccccc2)[nH]1.
What is the InChIKey of 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is XJGHOMYSFWXDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-16-11-14(13-6-8-17-9-7-13)18-15(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19,20).
What are the key properties of 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 263.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135753962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).