4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C10H15FN4O2S — CID 80786326

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H15FN4O2S/c1-2-12-10-13-5-8(11)9(15-10)14-7-3-4-18(16,17)6-7/h5,7H,2-4,6H2,1H3,(H2,12,13,14,15)
InChIKeyXBHXEEAYXOYTKN-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.65
Rot. Bonds4

About 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80786326) has the molecular formula C10H15FN4O2S and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80786326
Molecular FormulaC10H15FN4O2S
Molecular Weight274.32 g/mol
Exact Mass274.09
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H15FN4O2S/c1-2-12-10-13-5-8(11)9(15-10)14-7-3-4-18(16,17)6-7/h5,7H,2-4,6H2,1H3,(H2,12,13,14,15)
InChIKeyXBHXEEAYXOYTKN-UHFFFAOYSA-N
XLogP0.65
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine 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 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80786326) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is XBHXEEAYXOYTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN4O2S/c1-2-12-10-13-5-8(11)9(15-10)14-7-3-4-18(16,17)6-7/h5,7H,2-4,6H2,1H3,(H2,12,13,14,15).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 274.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80786326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).