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

C35H44N6O5 — CID 59437800

IUPAC7-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
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OC(C)C(C)(C)O)CC2)c2ncnn12
InChIInChI=1S/C35H44N6O5/c1-5-6-11-30-29(20-23-12-14-24(15-13-23)27-9-7-8-10-28(27)31-38-34(43)46-39-31)32(42)40(33-36-21-37-41(30)33)25-16-18-26(19-17-25)45-22(2)35(3,4)44/h7-10,12-15,21-22,25-26,34,43-44H,5-6,11,16-20H2,1-4H3,(H,38,39)
InChIKeyVDPHCECIHGDFIU-UHFFFAOYSA-N
MW628.77 g/mol
LogP4.71
Rot. Bonds11

About 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

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 (PubChem CID 59437800) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID59437800
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Name7-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
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OC(C)C(C)(C)O)CC2)c2ncnn12
InChIInChI=1S/C35H44N6O5/c1-5-6-11-30-29(20-23-12-14-24(15-13-23)27-9-7-8-10-28(27)31-38-34(43)46-39-31)32(42)40(33-36-21-37-41(30)33)25-16-18-26(19-17-25)45-22(2)35(3,4)44/h7-10,12-15,21-22,25-26,34,43-44H,5-6,11,16-20H2,1-4H3,(H,38,39)
InChIKeyVDPHCECIHGDFIU-UHFFFAOYSA-N
XLogP4.71
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437693
potassium 6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(2-hydroxy-2-methylpentan-3-yl)oxycyclohexyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162337774
4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 163971826
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
potassium 6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-2-methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162326177
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
4-[4-(2-ethyl-2-hydroxybutoxy)cyclohexyl]-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437613
2-[4-[[7-butyl-4-(4-methoxycyclohexyl)-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009556
6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 58533445
potassium;3-[2-[3-fluoro-4-[[4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173038715
potassium;hydride;3-[2-[4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173038822
7-butyl-4-(4-methoxycyclohexyl)-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OC(C)C(C)(C)O)CC2)c2ncnn12.
What is the InChIKey of 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?
The InChIKey is VDPHCECIHGDFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-5-6-11-30-29(20-23-12-14-24(15-13-23)27-9-7-8-10-28(27)31-38-34(43)46-39-31)32(42)40(33-36-21-37-41(30)33)25-16-18-26(19-17-25)45-22(2)35(3,4)44/h7-10,12-15,21-22,25-26,34,43-44H,5-6,11,16-20H2,1-4H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 628.77 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59437800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).