2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one

C18H17N3O — CID 135494240

IUPAC2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C18H17N3O/c22-18-13-16(15-9-11-19-12-10-15)20-17(21-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,20,21,22)
InChIKeyYBYBIGDLPLXTPQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.01
Rot. Bonds5

About 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one

2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135494240) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135494240
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C18H17N3O/c22-18-13-16(15-9-11-19-12-10-15)20-17(21-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,20,21,22)
InChIKeyYBYBIGDLPLXTPQ-UHFFFAOYSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135494240) is 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one is O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)[nH]1.
What is the InChIKey of 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is YBYBIGDLPLXTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-18-13-16(15-9-11-19-12-10-15)20-17(21-18)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,20,21,22).
What are the key properties of 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 291.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135494240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).