2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C12H12FN3O2 — CID 145174046

IUPAC2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(F)c2)c(N)nc1=O
InChIInChI=1S/C12H12FN3O2/c1-18-10-7-16(12(14)15-11(10)17)6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H2,14,15,17)
InChIKeyXBAPFTILPAOONN-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.02
Rot. Bonds3

About 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 145174046) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID145174046
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(F)c2)c(N)nc1=O
InChIInChI=1S/C12H12FN3O2/c1-18-10-7-16(12(14)15-11(10)17)6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H2,14,15,17)
InChIKeyXBAPFTILPAOONN-UHFFFAOYSA-N
XLogP1.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 145174046) is 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cccc(F)c2)c(N)nc1=O.
What is the InChIKey of 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is XBAPFTILPAOONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-18-10-7-16(12(14)15-11(10)17)6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H2,14,15,17).
What are the key properties of 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 249.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 145174046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).