2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one

C18H12N4O — CID 168552833

IUPAC2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccncn3)cc2)nc2ccccc12
InChIInChI=1S/C18H12N4O/c23-18-14-3-1-2-4-16(14)21-17(22-18)13-7-5-12(6-8-13)15-9-10-19-11-20-15/h1-11H,(H,21,22,23)
InChIKeyWFTQHWDYXUDZHC-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.05
Rot. Bonds2

About 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one

2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one (PubChem CID 168552833) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one
PubChem CID168552833
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccncn3)cc2)nc2ccccc12
InChIInChI=1S/C18H12N4O/c23-18-14-3-1-2-4-16(14)21-17(22-18)13-7-5-12(6-8-13)15-9-10-19-11-20-15/h1-11H,(H,21,22,23)
InChIKeyWFTQHWDYXUDZHC-UHFFFAOYSA-N
XLogP3.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one (CID 168552833) is 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(-c3ccncn3)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one?
The InChIKey is WFTQHWDYXUDZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c23-18-14-3-1-2-4-16(14)21-17(22-18)13-7-5-12(6-8-13)15-9-10-19-11-20-15/h1-11H,(H,21,22,23).
What are the key properties of 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one?
2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one has a molecular weight of 300.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-4-ylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168552833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).