N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine

C10H14FN3O2S — CID 75496379

IUPACN-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine
SMILESO=S1(=O)CCC(CNc2ncc(F)cn2)CC1
InChIInChI=1S/C10H14FN3O2S/c11-9-6-13-10(14-7-9)12-5-8-1-3-17(15,16)4-2-8/h6-8H,1-5H2,(H,12,13,14)
InChIKeyLUJQYIZOKBOANB-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.85
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine

N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine (PubChem CID 75496379) has the molecular formula C10H14FN3O2S and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine
PubChem CID75496379
Molecular FormulaC10H14FN3O2S
Molecular Weight259.31 g/mol
Exact Mass259.08
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine
SMILESO=S1(=O)CCC(CNc2ncc(F)cn2)CC1
InChIInChI=1S/C10H14FN3O2S/c11-9-6-13-10(14-7-9)12-5-8-1-3-17(15,16)4-2-8/h6-8H,1-5H2,(H,12,13,14)
InChIKeyLUJQYIZOKBOANB-UHFFFAOYSA-N
XLogP0.85
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine (CID 75496379) is N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine is O=S1(=O)CCC(CNc2ncc(F)cn2)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine?
The InChIKey is LUJQYIZOKBOANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2S/c11-9-6-13-10(14-7-9)12-5-8-1-3-17(15,16)4-2-8/h6-8H,1-5H2,(H,12,13,14).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine?
N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine has a molecular weight of 259.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 75496379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).