3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C36H42N6O4 — CID 153392698

IUPAC3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)c(Cc2nc(C(C)(C)C3CCCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C36H42N6O4/c1-5-6-16-30-37-23(2)29(21-31-38-34(41-45-31)36(3,4)26-12-8-7-9-13-26)33(43)42(30)22-24-17-19-25(20-18-24)27-14-10-11-15-28(27)32-39-35(44)46-40-32/h10-11,14-15,17-20,26H,5-9,12-13,16,21-22H2,1-4H3,(H,39,40,44)
InChIKeyDJXRBHMSELHMSI-UHFFFAOYSA-N
MW622.77 g/mol
LogP6.78
Rot. Bonds11

About 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 153392698) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID153392698
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC Name3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)c(Cc2nc(C(C)(C)C3CCCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C36H42N6O4/c1-5-6-16-30-37-23(2)29(21-31-38-34(41-45-31)36(3,4)26-12-8-7-9-13-26)33(43)42(30)22-24-17-19-25(20-18-24)27-14-10-11-15-28(27)32-39-35(44)46-40-32/h10-11,14-15,17-20,26H,5-9,12-13,16,21-22H2,1-4H3,(H,39,40,44)
InChIKeyDJXRBHMSELHMSI-UHFFFAOYSA-N
XLogP6.78
TPSA132.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-[[3-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392638
3-[2-[4-[[2-butyl-5-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392688
3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392786
3-[2-[4-[[2-butyl-5-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392663
cyclohexyl 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 142534021
3-[2-[4-[[2-butyl-5-[[3-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392711
3-[2-[4-[[2-butyl-5-[[5-(1-hydroxyethyl)-1,2-oxazol-3-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392634
3-[2-[4-[[2-butyl-5-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392721
3-[2-[4-[[2-butyl-5-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534164
3-[2-[4-[[2-butyl-4-methyl-6-oxo-5-(piperidine-1-carbonyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534171
3-[2-[4-[[4-methyl-6-oxo-2-propyl-5-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392657
3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N-methyl-N-propan-2-ylpropanethioamide
CID 142534151

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 153392698) is 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C)c(Cc2nc(C(C)(C)C3CCCCC3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DJXRBHMSELHMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-5-6-16-30-37-23(2)29(21-31-38-34(41-45-31)36(3,4)26-12-8-7-9-13-26)33(43)42(30)22-24-17-19-25(20-18-24)27-14-10-11-15-28(27)32-39-35(44)46-40-32/h10-11,14-15,17-20,26H,5-9,12-13,16,21-22H2,1-4H3,(H,39,40,44).
What are the key properties of 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 622.77 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-butyl-5-[[3-(2-cyclohexylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 153392698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).