1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one

C12H12FN3O — CID 63205928

IUPAC1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2cc(F)ccc2N)c1
InChIInChI=1S/C12H12FN3O/c1-8-5-15-12(17)16(6-8)7-9-4-10(13)2-3-11(9)14/h2-6H,7,14H2,1H3
InChIKeyMBZMRRAQCFQBTI-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.32
Rot. Bonds2

About 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one

1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one (PubChem CID 63205928) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one
PubChem CID63205928
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2cc(F)ccc2N)c1
InChIInChI=1S/C12H12FN3O/c1-8-5-15-12(17)16(6-8)7-9-4-10(13)2-3-11(9)14/h2-6H,7,14H2,1H3
InChIKeyMBZMRRAQCFQBTI-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 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one (CID 63205928) is 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(Cc2cc(F)ccc2N)c1.
What is the InChIKey of 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one?
The InChIKey is MBZMRRAQCFQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8-5-15-12(17)16(6-8)7-9-4-10(13)2-3-11(9)14/h2-6H,7,14H2,1H3.
What are the key properties of 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one?
1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-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 1-[(2-amino-5-fluorophenyl)methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63205928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).