3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H14FN7O — CID 137313972

IUPAC3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ncc(F)c(N3CCCC3)n2)[nH]1
InChIInChI=1S/C11H14FN7O/c12-7-5-13-10(14-6-8-15-11(20)18-17-8)16-9(7)19-3-1-2-4-19/h5H,1-4,6H2,(H,13,14,16)(H2,15,17,18,20)
InChIKeyMYKWIVCSCLFEOV-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.24
Rot. Bonds4

About 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137313972) has the molecular formula C11H14FN7O and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137313972
Molecular FormulaC11H14FN7O
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2ncc(F)c(N3CCCC3)n2)[nH]1
InChIInChI=1S/C11H14FN7O/c12-7-5-13-10(14-6-8-15-11(20)18-17-8)16-9(7)19-3-1-2-4-19/h5H,1-4,6H2,(H,13,14,16)(H2,15,17,18,20)
InChIKeyMYKWIVCSCLFEOV-UHFFFAOYSA-N
XLogP0.24
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

5-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 136216721
1-[2-[(5-Fluoropyrimidin-2-yl)amino]ethyl]imidazolidin-2-one
CID 141207185
2-(5-Fluoro-2-piperazin-1-ylpyrimidin-4-yl)-4,5-dimethyl-1,2,4-triazol-3-one
CID 166859699
4-Ethyl-2-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-5-methyl-1,2,4-triazol-3-one
CID 167435915
2-(5-fluoro-2-piperazin-1-ylpyrimidin-4-yl)-4H-1,2,4-triazol-3-one
CID 169939260
2-[2-(2-Aminoethylamino)-5-fluoropyrimidin-4-yl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 169940410
5-fluoro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 80832636
5-fluoro-2-hydrazinyl-N-(1-methylpyrrolidin-3-yl)pyrimidin-4-amine
CID 80896139
5-fluoro-2-hydrazinyl-N-(1-pyrrolidin-1-ylpropan-2-yl)pyrimidin-4-amine
CID 80897169
5-fluoro-2-hydrazinyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-amine
CID 80914697
5-fluoro-2-hydrazinyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80919624
7-(5-Fluoro-2-hydrazinylpyrimidin-4-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 80923636

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137313972) is 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2ncc(F)c(N3CCCC3)n2)[nH]1.
What is the InChIKey of 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MYKWIVCSCLFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN7O/c12-7-5-13-10(14-6-8-15-11(20)18-17-8)16-9(7)19-3-1-2-4-19/h5H,1-4,6H2,(H,13,14,16)(H2,15,17,18,20).
What are the key properties of 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 279.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137313972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).