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

C13H14FN3O2 — CID 79366210

IUPAC3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(N)cc1F
InChIInChI=1S/C13H14FN3O2/c1-8-5-12(18)17(13(16-8)19-2)7-9-3-4-10(15)6-11(9)14/h3-6H,7,15H2,1-2H3
InChIKeyWZKKUBGGHKCNOA-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.33
Rot. Bonds3

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

3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79366210) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79366210
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(N)cc1F
InChIInChI=1S/C13H14FN3O2/c1-8-5-12(18)17(13(16-8)19-2)7-9-3-4-10(15)6-11(9)14/h3-6H,7,15H2,1-2H3
InChIKeyWZKKUBGGHKCNOA-UHFFFAOYSA-N
XLogP1.33
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79366210) is 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1Cc1ccc(N)cc1F.
What is the InChIKey of 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is WZKKUBGGHKCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8-5-12(18)17(13(16-8)19-2)7-9-3-4-10(15)6-11(9)14/h3-6H,7,15H2,1-2H3.
What are the key properties of 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 263.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluorophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79366210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).