N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine

C8H10FN3O2S — CID 164634267

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine
SMILESO=S1(=O)CC[C@H](Nc2ncc(F)cn2)C1
InChIInChI=1S/C8H10FN3O2S/c9-6-3-10-8(11-4-6)12-7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,10,11,12)/t7-/m0/s1
InChIKeyKHHKEPPOUSGKGB-ZETCQYMHSA-N
MW231.25 g/mol
LogP0.21
Rot. Bonds2

About N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine

N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine (PubChem CID 164634267) has the molecular formula C8H10FN3O2S and a molecular weight of 231.25 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine
PubChem CID164634267
Molecular FormulaC8H10FN3O2S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine
SMILESO=S1(=O)CC[C@H](Nc2ncc(F)cn2)C1
InChIInChI=1S/C8H10FN3O2S/c9-6-3-10-8(11-4-6)12-7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,10,11,12)/t7-/m0/s1
InChIKeyKHHKEPPOUSGKGB-ZETCQYMHSA-N
XLogP0.21
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine (CID 164634267) is N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine is O=S1(=O)CC[C@H](Nc2ncc(F)cn2)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine?
The InChIKey is KHHKEPPOUSGKGB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10FN3O2S/c9-6-3-10-8(11-4-6)12-7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,10,11,12)/t7-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine?
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine has a molecular weight of 231.25 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 164634267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).