1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one

C11H12FN3O3S — CID 141408875

IUPAC1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one
SMILESCC1(S(=O)(=O)n2cccnc2=O)C=C(F)C(N)=CC1
InChIInChI=1S/C11H12FN3O3S/c1-11(4-3-9(13)8(12)7-11)19(17,18)15-6-2-5-14-10(15)16/h2-3,5-7H,4,13H2,1H3
InChIKeyAJQNZQWHBXUFBY-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.28
Rot. Bonds2

About 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one

1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one (PubChem CID 141408875) has the molecular formula C11H12FN3O3S and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one.

Molecular Properties

Compound Name1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one
PubChem CID141408875
Molecular FormulaC11H12FN3O3S
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one
SMILESCC1(S(=O)(=O)n2cccnc2=O)C=C(F)C(N)=CC1
InChIInChI=1S/C11H12FN3O3S/c1-11(4-3-9(13)8(12)7-11)19(17,18)15-6-2-5-14-10(15)16/h2-3,5-7H,4,13H2,1H3
InChIKeyAJQNZQWHBXUFBY-UHFFFAOYSA-N
XLogP0.28
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one?
The IUPAC name of 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one (CID 141408875) is 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one.
What is the SMILES notation for 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one?
The canonical SMILES for 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one is CC1(S(=O)(=O)n2cccnc2=O)C=C(F)C(N)=CC1.
What is the InChIKey of 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one?
The InChIKey is AJQNZQWHBXUFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O3S/c1-11(4-3-9(13)8(12)7-11)19(17,18)15-6-2-5-14-10(15)16/h2-3,5-7H,4,13H2,1H3.
What are the key properties of 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one?
1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one has a molecular weight of 285.30 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrimidin-2-one is sourced from PubChem (CID 141408875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).