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

C9H13FN4O2S — CID 80788981

IUPAC4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nc(N)ncc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13FN4O2S/c1-14(6-2-3-17(15,16)5-6)8-7(10)4-12-9(11)13-8/h4,6H,2-3,5H2,1H3,(H2,11,12,13)
InChIKeyOMRDQXXUAQBSBW-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.18
Rot. Bonds2

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

4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80788981) has the molecular formula C9H13FN4O2S and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID80788981
Molecular FormulaC9H13FN4O2S
Molecular Weight260.29 g/mol
Exact Mass260.07
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nc(N)ncc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13FN4O2S/c1-14(6-2-3-17(15,16)5-6)8-7(10)4-12-9(11)13-8/h4,6H,2-3,5H2,1H3,(H2,11,12,13)
InChIKeyOMRDQXXUAQBSBW-UHFFFAOYSA-N
XLogP-0.18
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
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-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 80788981) is 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CN(c1nc(N)ncc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is OMRDQXXUAQBSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2S/c1-14(6-2-3-17(15,16)5-6)8-7(10)4-12-9(11)13-8/h4,6H,2-3,5H2,1H3,(H2,11,12,13).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 260.29 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 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-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80788981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).