[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H19FN4O3 — CID 135659834

IUPAC[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2F)n2ncnc2N1
InChIInChI=1S/C18H19FN4O3/c1-11-15(17(24)26-9-12-5-4-8-25-12)16(13-6-2-3-7-14(13)19)23-18(22-11)20-10-21-23/h2-3,6-7,10,12,16H,4-5,8-9H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
InChIKeyWBWCDLWSYNUIHI-MLGOLLRUSA-N
MW358.37 g/mol
LogP2.43
Rot. Bonds4

About [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135659834) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135659834
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2F)n2ncnc2N1
InChIInChI=1S/C18H19FN4O3/c1-11-15(17(24)26-9-12-5-4-8-25-12)16(13-6-2-3-7-14(13)19)23-18(22-11)20-10-21-23/h2-3,6-7,10,12,16H,4-5,8-9H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
InChIKeyWBWCDLWSYNUIHI-MLGOLLRUSA-N
XLogP2.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477334
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
[(2S)-oxolan-2-yl]methyl (7S)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659773
[(2S)-oxolan-2-yl]methyl (7R)-7-(3-chloro-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659774
octyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936374
2-propan-2-yloxyethyl (7R)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659787
ethyl 7-(2-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 141287709
[7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 5113054
ethyl (7R)-7-(2-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2018542
[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1158277
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891
7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5182199

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135659834) is [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2F)n2ncnc2N1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WBWCDLWSYNUIHI-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-11-15(17(24)26-9-12-5-4-8-25-12)16(13-6-2-3-7-14(13)19)23-18(22-11)20-10-21-23/h2-3,6-7,10,12,16H,4-5,8-9H2,1H3,(H,20,21,22)/t12-,16-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 358.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl (7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135659834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).