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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Related Compounds

N-[2-(isobutylsulfonyl)ethyl]pyrimidin-2-amine
CID 72909170
N~2~-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine
CID 50955867
5-methyl-N-(3-methylsulfonylpropyl)pyrimidin-2-amine
CID 63208027
N-[(1,1-dioxothian-4-yl)methyl]-5-fluoropyrimidin-2-amine
CID 75496379
5-bromo-2-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-2,4-diamine
CID 86802893
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-ethylpyrimidin-2-amine
CID 97210741
2-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 164640661
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-5-methylpyrimidin-2-amine
CID 164642526
(S)-2-chloro-N-(3,3-dimethyl-1-(methylsulfonyl)butan-2-yl)-5-fluoropyrimidin-4-amine
CID 86714754
2-chloro-N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-5-fluoropyrimidin-4-amine
CID 89402082
5-fluoro-2-[(2R)-2-methylsulfonylpropyl]pyrimidine
CID 124085015
5-fluoro-2-[(2S)-2-methylsulfonylpropyl]pyrimidine
CID 132107282

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).