3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one

C12H12FN3O — CID 64769849

IUPAC3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(N)cc2F)cn1
InChIInChI=1S/C12H12FN3O/c1-8-4-12(17)16(7-15-8)6-9-2-3-10(14)5-11(9)13/h2-5,7H,6,14H2,1H3
InChIKeyQGPDIAPEPFDFAC-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.32
Rot. Bonds2

About 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one

3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 64769849) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID64769849
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(N)cc2F)cn1
InChIInChI=1S/C12H12FN3O/c1-8-4-12(17)16(7-15-8)6-9-2-3-10(14)5-11(9)13/h2-5,7H,6,14H2,1H3
InChIKeyQGPDIAPEPFDFAC-UHFFFAOYSA-N
XLogP1.32
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one (CID 64769849) is 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(N)cc2F)cn1.
What is the InChIKey of 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is QGPDIAPEPFDFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8-4-12(17)16(7-15-8)6-9-2-3-10(14)5-11(9)13/h2-5,7H,6,14H2,1H3.
What are the key properties of 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one?
3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 233.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 64769849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).