3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

C11H8F2N2O — CID 95921871

IUPAC3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H8F2N2O/c12-9-2-1-8(5-10(9)13)6-15-7-14-4-3-11(15)16/h1-5,7H,6H2
InChIKeyMZABGVPCBXIRBZ-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.57
Rot. Bonds2

About 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 95921871) has the molecular formula C11H8F2N2O and a molecular weight of 222.19 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
PubChem CID95921871
Molecular FormulaC11H8F2N2O
Molecular Weight222.19 g/mol
Exact Mass222.06
IUPAC Name3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H8F2N2O/c12-9-2-1-8(5-10(9)13)6-15-7-14-4-3-11(15)16/h1-5,7H,6H2
InChIKeyMZABGVPCBXIRBZ-UHFFFAOYSA-N
XLogP1.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (CID 95921871) is 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is O=c1ccncn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is MZABGVPCBXIRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O/c12-9-2-1-8(5-10(9)13)6-15-7-14-4-3-11(15)16/h1-5,7H,6H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 222.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 95921871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).