5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C36H40N6O4 — CID 91217332

IUPAC5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)(C(C)C)ON3)cc2)c(=O)n(-c2ccc(OC(C)C)cc2)c2nncn12
InChIInChI=1S/C36H40N6O4/c1-6-7-12-32-31(34(43)42(35-39-37-22-41(32)35)27-17-19-28(20-18-27)45-24(4)5)21-25-13-15-26(16-14-25)29-10-8-9-11-30(29)33-38-36(44,23(2)3)46-40-33/h8-11,13-20,22-24,44H,6-7,12,21H2,1-5H3,(H,38,40)
InChIKeyIEYNXBVKWSGVAJ-UHFFFAOYSA-N
MW620.75 g/mol
LogP5.85
Rot. Bonds11

About 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 91217332) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID91217332
Molecular FormulaC36H40N6O4
Molecular Weight620.75 g/mol
Exact Mass620.31
IUPAC Name5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)(C(C)C)ON3)cc2)c(=O)n(-c2ccc(OC(C)C)cc2)c2nncn12
InChIInChI=1S/C36H40N6O4/c1-6-7-12-32-31(34(43)42(35-39-37-22-41(32)35)27-17-19-28(20-18-27)45-24(4)5)21-25-13-15-26(16-14-25)29-10-8-9-11-30(29)33-38-36(44,23(2)3)46-40-33/h8-11,13-20,22-24,44H,6-7,12,21H2,1-5H3,(H,38,40)
InChIKeyIEYNXBVKWSGVAJ-UHFFFAOYSA-N
XLogP5.85
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one with MolForge

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Related Compounds

potassium 7-butyl-4-(3-fluoro-4-methoxyphenyl)-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 157450170
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
2-[4-[[4-cyclopropyl-2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460487
7-butyl-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437800
5-butyl-2-hydroxy-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-8H-imidazo[1,2-a]pyrimidin-7-one
CID 135997286
6-butyl-2-methyl-3-(5-propoxypyrimidin-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945381
sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057
potassium;hydride;3-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173052936
4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 163927012
5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3,7-dione
CID 18979028
2-[4-[[4-butyl-2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)-6-oxopyrimidin-5-yl]methyl]phenyl]-N-hydroxy-N'-methylbenzenecarboximidamide;formaldehyde
CID 143886473
ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
CID 143886495

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 91217332) is 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)(C(C)C)ON3)cc2)c(=O)n(-c2ccc(OC(C)C)cc2)c2nncn12.
What is the InChIKey of 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is IEYNXBVKWSGVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-6-7-12-32-31(34(43)42(35-39-37-22-41(32)35)27-17-19-28(20-18-27)45-24(4)5)21-25-13-15-26(16-14-25)29-10-8-9-11-30(29)33-38-36(44,23(2)3)46-40-33/h8-11,13-20,22-24,44H,6-7,12,21H2,1-5H3,(H,38,40).
What are the key properties of 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 620.75 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-[[4-[2-(5-hydroxy-5-propan-2-yl-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 91217332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).