2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one

C11H8ClFN2O — CID 63034213

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C11H8ClFN2O/c12-9-6-8(13)2-1-7(9)5-10-14-4-3-11(16)15-10/h1-4,6H,5H2,(H,14,15,16)
InChIKeyPQPSPYIAHOWZCF-UHFFFAOYSA-N
MW238.65 g/mol
LogP2.15
Rot. Bonds2

About 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one

2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 63034213) has the molecular formula C11H8ClFN2O and a molecular weight of 238.65 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID63034213
Molecular FormulaC11H8ClFN2O
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Cc2ccc(F)cc2Cl)[nH]1
InChIInChI=1S/C11H8ClFN2O/c12-9-6-8(13)2-1-7(9)5-10-14-4-3-11(16)15-10/h1-4,6H,5H2,(H,14,15,16)
InChIKeyPQPSPYIAHOWZCF-UHFFFAOYSA-N
XLogP2.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one (CID 63034213) is 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one is O=c1ccnc(Cc2ccc(F)cc2Cl)[nH]1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is PQPSPYIAHOWZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O/c12-9-6-8(13)2-1-7(9)5-10-14-4-3-11(16)15-10/h1-4,6H,5H2,(H,14,15,16).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one?
2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 238.65 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 63034213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).