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

C8H11FN4O2S — CID 80785524

IUPAC4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H11FN4O2S/c9-6-3-11-8(10)13-7(6)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H3,10,11,12,13)
InChIKeyAUIDHZCVBIFQOX-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.20
Rot. Bonds2

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

4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 80785524) has the molecular formula C8H11FN4O2S and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine
PubChem CID80785524
Molecular FormulaC8H11FN4O2S
Molecular Weight246.27 g/mol
Exact Mass246.06
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H11FN4O2S/c9-6-3-11-8(10)13-7(6)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H3,10,11,12,13)
InChIKeyAUIDHZCVBIFQOX-UHFFFAOYSA-N
XLogP-0.20
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine (CID 80785524) is 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine is Nc1ncc(F)c(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is AUIDHZCVBIFQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN4O2S/c9-6-3-11-8(10)13-7(6)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H3,10,11,12,13).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 246.27 g/mol, XLogP of -0.20, 2 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)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80785524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).