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

C18H19FN4O3 — CID 135477334

IUPACoxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)cc2)n2ncnc2N1
InChIInChI=1S/C18H19FN4O3/c1-11-15(17(24)26-9-14-3-2-8-25-14)16(12-4-6-13(19)7-5-12)23-18(22-11)20-10-21-23/h4-7,10,14,16H,2-3,8-9H2,1H3,(H,20,21,22)
InChIKeyWCYJMJPDFSJWLV-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.43
Rot. Bonds4

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

oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135477334) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135477334
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Nameoxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)cc2)n2ncnc2N1
InChIInChI=1S/C18H19FN4O3/c1-11-15(17(24)26-9-14-3-2-8-25-14)16(12-4-6-13(19)7-5-12)23-18(22-11)20-10-21-23/h4-7,10,14,16H,2-3,8-9H2,1H3,(H,20,21,22)
InChIKeyWCYJMJPDFSJWLV-UHFFFAOYSA-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

[(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
[(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
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
2-propan-2-yloxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477309
heptyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3576446
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
cyclohexyl 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4077915
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073308
[(2S)-oxolan-2-yl]methyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1117674

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135477334) is oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)cc2)n2ncnc2N1.
What is the InChIKey of oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WCYJMJPDFSJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-11-15(17(24)26-9-14-3-2-8-25-14)16(12-4-6-13(19)7-5-12)23-18(22-11)20-10-21-23/h4-7,10,14,16H,2-3,8-9H2,1H3,(H,20,21,22).
What are the key properties of oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
oxolan-2-ylmethyl 7-(4-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 oxolan-2-ylmethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135477334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).