3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine

C14H19FN6S — CID 128975037

IUPAC3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(C)C[C@@H]2C[C@H](F)CN2c2ccncn2)n1
InChIInChI=1S/C14H19FN6S/c1-3-12-18-14(22-19-12)20(2)8-11-6-10(15)7-21(11)13-4-5-16-9-17-13/h4-5,9-11H,3,6-8H2,1-2H3/t10-,11-/m0/s1
InChIKeySJIIOFVXPXGJEX-QWRGUYRKSA-N
MW322.41 g/mol
LogP1.94
Rot. Bonds5

About 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine

3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 128975037) has the molecular formula C14H19FN6S and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID128975037
Molecular FormulaC14H19FN6S
Molecular Weight322.41 g/mol
Exact Mass322.14
IUPAC Name3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(C)C[C@@H]2C[C@H](F)CN2c2ccncn2)n1
InChIInChI=1S/C14H19FN6S/c1-3-12-18-14(22-19-12)20(2)8-11-6-10(15)7-21(11)13-4-5-16-9-17-13/h4-5,9-11H,3,6-8H2,1-2H3/t10-,11-/m0/s1
InChIKeySJIIOFVXPXGJEX-QWRGUYRKSA-N
XLogP1.94
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine (CID 128975037) is 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine is CCc1nsc(N(C)C[C@@H]2C[C@H](F)CN2c2ccncn2)n1.
What is the InChIKey of 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is SJIIOFVXPXGJEX-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19FN6S/c1-3-12-18-14(22-19-12)20(2)8-11-6-10(15)7-21(11)13-4-5-16-9-17-13/h4-5,9-11H,3,6-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 322.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(2S,4S)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 128975037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).