1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone

C12H9ClN2O — CID 14026684

IUPAC1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccncn1)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O/c13-10-3-1-2-9(6-10)12(16)7-11-4-5-14-8-15-11/h1-6,8H,7H2
InChIKeyRRDDUYWHXVYEHW-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.56
Rot. Bonds3

About 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone

1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone (PubChem CID 14026684) has the molecular formula C12H9ClN2O and a molecular weight of 232.67 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone
PubChem CID14026684
Molecular FormulaC12H9ClN2O
Molecular Weight232.67 g/mol
Exact Mass232.04
IUPAC Name1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone
SMILESO=C(Cc1ccncn1)c1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O/c13-10-3-1-2-9(6-10)12(16)7-11-4-5-14-8-15-11/h1-6,8H,7H2
InChIKeyRRDDUYWHXVYEHW-UHFFFAOYSA-N
XLogP2.56
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone (CID 14026684) is 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone is O=C(Cc1ccncn1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone?
The InChIKey is RRDDUYWHXVYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O/c13-10-3-1-2-9(6-10)12(16)7-11-4-5-14-8-15-11/h1-6,8H,7H2.
What are the key properties of 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone?
1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone has a molecular weight of 232.67 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 14026684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).