4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one

C12H12FN3O — CID 58166457

IUPAC4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one
SMILESCc1ccc(Cn2cc(F)c(N)nc2=O)cc1
InChIInChI=1S/C12H12FN3O/c1-8-2-4-9(5-3-8)6-16-7-10(13)11(14)15-12(16)17/h2-5,7H,6H2,1H3,(H2,14,15,17)
InChIKeyOBPVYXHKQKMBBD-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.32
Rot. Bonds2

About 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one

4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one (PubChem CID 58166457) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one
PubChem CID58166457
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one
SMILESCc1ccc(Cn2cc(F)c(N)nc2=O)cc1
InChIInChI=1S/C12H12FN3O/c1-8-2-4-9(5-3-8)6-16-7-10(13)11(14)15-12(16)17/h2-5,7H,6H2,1H3,(H2,14,15,17)
InChIKeyOBPVYXHKQKMBBD-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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one (CID 58166457) is 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one is Cc1ccc(Cn2cc(F)c(N)nc2=O)cc1.
What is the InChIKey of 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one?
The InChIKey is OBPVYXHKQKMBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8-2-4-9(5-3-8)6-16-7-10(13)11(14)15-12(16)17/h2-5,7H,6H2,1H3,(H2,14,15,17).
What are the key properties of 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-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 4-amino-5-fluoro-1-[(4-methylphenyl)methyl]pyrimidin-2-one is sourced from PubChem (CID 58166457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).