6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine

C9H12FN3O2S — CID 115416814

IUPAC6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
SMILESCC1(Nc2cc(F)ncn2)CCS(=O)(=O)C1
InChIInChI=1S/C9H12FN3O2S/c1-9(2-3-16(14,15)5-9)13-8-4-7(10)11-6-12-8/h4,6H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyHDKYSWUBRXSCQO-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.60
Rot. Bonds2

About 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine

6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine (PubChem CID 115416814) has the molecular formula C9H12FN3O2S and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
PubChem CID115416814
Molecular FormulaC9H12FN3O2S
Molecular Weight245.28 g/mol
Exact Mass245.06
IUPAC Name6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
SMILESCC1(Nc2cc(F)ncn2)CCS(=O)(=O)C1
InChIInChI=1S/C9H12FN3O2S/c1-9(2-3-16(14,15)5-9)13-8-4-7(10)11-6-12-8/h4,6H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyHDKYSWUBRXSCQO-UHFFFAOYSA-N
XLogP0.60
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine 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 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine (CID 115416814) is 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine is CC1(Nc2cc(F)ncn2)CCS(=O)(=O)C1.
What is the InChIKey of 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
The InChIKey is HDKYSWUBRXSCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2S/c1-9(2-3-16(14,15)5-9)13-8-4-7(10)11-6-12-8/h4,6H,2-3,5H2,1H3,(H,11,12,13).
What are the key properties of 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine?
6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine has a molecular weight of 245.28 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 115416814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).