5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

C9H13FN4O2S — CID 80813801

IUPAC5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCC1(Nc2nc(N)ncc2F)CCS(=O)(=O)C1
InChIInChI=1S/C9H13FN4O2S/c1-9(2-3-17(15,16)5-9)14-7-6(10)4-12-8(11)13-7/h4H,2-3,5H2,1H3,(H3,11,12,13,14)
InChIKeyLIIISVGUZZNYBH-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.19
Rot. Bonds2

About 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 80813801) has the molecular formula C9H13FN4O2S and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID80813801
Molecular FormulaC9H13FN4O2S
Molecular Weight260.29 g/mol
Exact Mass260.07
IUPAC Name5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESCC1(Nc2nc(N)ncc2F)CCS(=O)(=O)C1
InChIInChI=1S/C9H13FN4O2S/c1-9(2-3-17(15,16)5-9)14-7-6(10)4-12-8(11)13-7/h4H,2-3,5H2,1H3,(H3,11,12,13,14)
InChIKeyLIIISVGUZZNYBH-UHFFFAOYSA-N
XLogP0.19
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 80813801) is 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is CC1(Nc2nc(N)ncc2F)CCS(=O)(=O)C1.
What is the InChIKey of 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LIIISVGUZZNYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2S/c1-9(2-3-17(15,16)5-9)14-7-6(10)4-12-8(11)13-7/h4H,2-3,5H2,1H3,(H3,11,12,13,14).
What are the key properties of 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 260.29 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80813801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).