1-phenyl-2-pyrimidin-4-ylethanone

C12H10N2O — CID 2761010

IUPAC1-phenyl-2-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccncn1)c1ccccc1
InChIInChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9H,8H2
InChIKeyBJDUPABHTHYHEX-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.90
Rot. Bonds3

About 1-phenyl-2-pyrimidin-4-ylethanone

1-phenyl-2-pyrimidin-4-ylethanone (PubChem CID 2761010) has the molecular formula C12H10N2O and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-phenyl-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name1-phenyl-2-pyrimidin-4-ylethanone
PubChem CID2761010
Molecular FormulaC12H10N2O
Molecular Weight198.23 g/mol
Exact Mass198.08
IUPAC Name1-phenyl-2-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccncn1)c1ccccc1
InChIInChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9H,8H2
InChIKeyBJDUPABHTHYHEX-UHFFFAOYSA-N
XLogP1.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrimidin-4-ylethanone?
The IUPAC name of 1-phenyl-2-pyrimidin-4-ylethanone (CID 2761010) is 1-phenyl-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 1-phenyl-2-pyrimidin-4-ylethanone?
The canonical SMILES for 1-phenyl-2-pyrimidin-4-ylethanone is O=C(Cc1ccncn1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-pyrimidin-4-ylethanone?
The InChIKey is BJDUPABHTHYHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9H,8H2.
What are the key properties of 1-phenyl-2-pyrimidin-4-ylethanone?
1-phenyl-2-pyrimidin-4-ylethanone has a molecular weight of 198.23 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 2761010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).