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

C36H46N6O5 — CID 59437613

IUPAC4-[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
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OCC(O)(CC)CC)CC2)c2nc(C)nn12
InChIInChI=1S/C36H46N6O5/c1-5-10-31-30(21-24-13-15-25(16-14-24)28-11-8-9-12-29(28)32-38-35(44)47-40-32)33(43)41(34-37-23(4)39-42(31)34)26-17-19-27(20-18-26)46-22-36(45,6-2)7-3/h8-9,11-16,26-27,35,44-45H,5-7,10,17-22H2,1-4H3,(H,38,40)
InChIKeyKXWGXSJDNBMTFN-UHFFFAOYSA-N
MW642.80 g/mol
LogP5.02
Rot. Bonds12

About 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

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 (PubChem CID 59437613) has the molecular formula C36H46N6O5 and a molecular weight of 642.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59437613
Molecular FormulaC36H46N6O5
Molecular Weight642.80 g/mol
Exact Mass642.35
IUPAC Name4-[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
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OCC(O)(CC)CC)CC2)c2nc(C)nn12
InChIInChI=1S/C36H46N6O5/c1-5-10-31-30(21-24-13-15-25(16-14-24)28-11-8-9-12-29(28)32-38-35(44)47-40-32)33(43)41(34-37-23(4)39-42(31)34)26-17-19-27(20-18-26)46-22-36(45,6-2)7-3/h8-9,11-16,26-27,35,44-45H,5-7,10,17-22H2,1-4H3,(H,38,40)
InChIKeyKXWGXSJDNBMTFN-UHFFFAOYSA-N
XLogP5.02
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OCC(O)(CC)CC)CC2)c2nc(C)nn12.
What is the InChIKey of 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?
The InChIKey is KXWGXSJDNBMTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O5/c1-5-10-31-30(21-24-13-15-25(16-14-24)28-11-8-9-12-29(28)32-38-35(44)47-40-32)33(43)41(34-37-23(4)39-42(31)34)26-17-19-27(20-18-26)46-22-36(45,6-2)7-3/h8-9,11-16,26-27,35,44-45H,5-7,10,17-22H2,1-4H3,(H,38,40).
What are the key properties of 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?
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 has a molecular weight of 642.80 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59437613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).