3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C15H23FN8O — CID 137175361

IUPAC3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(Cc1n[nH]c(=O)[nH]1)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C15H23FN8O/c1-22(2)14-17-5-4-13(19-14)24-7-10(16)6-11(24)8-23(3)9-12-18-15(25)21-20-12/h4-5,10-11H,6-9H2,1-3H3,(H2,18,20,21,25)/t10-,11-/m0/s1
InChIKeySJSJYDFCERJEFX-QWRGUYRKSA-N
MW350.40 g/mol
LogP0.00
Rot. Bonds6

About 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137175361) has the molecular formula C15H23FN8O and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137175361
Molecular FormulaC15H23FN8O
Molecular Weight350.40 g/mol
Exact Mass350.20
IUPAC Name3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(Cc1n[nH]c(=O)[nH]1)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C15H23FN8O/c1-22(2)14-17-5-4-13(19-14)24-7-10(16)6-11(24)8-23(3)9-12-18-15(25)21-20-12/h4-5,10-11H,6-9H2,1-3H3,(H2,18,20,21,25)/t10-,11-/m0/s1
InChIKeySJSJYDFCERJEFX-QWRGUYRKSA-N
XLogP0.00
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137175361) is 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(Cc1n[nH]c(=O)[nH]1)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1.
What is the InChIKey of 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SJSJYDFCERJEFX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23FN8O/c1-22(2)14-17-5-4-13(19-14)24-7-10(16)6-11(24)8-23(3)9-12-18-15(25)21-20-12/h4-5,10-11H,6-9H2,1-3H3,(H2,18,20,21,25)/t10-,11-/m0/s1.
What are the key properties of 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 350.40 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137175361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).