3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one

C34H34N4O4 — CID 136659065

IUPAC3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)c(-c2ccc3c(c2)CC(C)(C)O3)c(=O)n1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C34H34N4O4/c1-5-6-12-29-35-21(2)30(24-14-16-28-25(18-24)19-34(3,4)41-28)32(39)38(29)20-22-13-15-26(23-10-8-7-9-11-23)27(17-22)31-36-33(40)42-37-31/h7-11,13-18H,5-6,12,19-20H2,1-4H3,(H,36,37,40)
InChIKeyJTDISTAVECTLCT-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.33
Rot. Bonds8

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

3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136659065) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136659065
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)c(-c2ccc3c(c2)CC(C)(C)O3)c(=O)n1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C34H34N4O4/c1-5-6-12-29-35-21(2)30(24-14-16-28-25(18-24)19-34(3,4)41-28)32(39)38(29)20-22-13-15-26(23-10-8-7-9-11-23)27(17-22)31-36-33(40)42-37-31/h7-11,13-18H,5-6,12,19-20H2,1-4H3,(H,36,37,40)
InChIKeyJTDISTAVECTLCT-UHFFFAOYSA-N
XLogP6.33
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[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-(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
potassium;3-[2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173052973
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
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
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
potassium;3-[2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053321
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-[[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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 136659065) is 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C)c(-c2ccc3c(c2)CC(C)(C)O3)c(=O)n1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1.
What is the InChIKey of 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is JTDISTAVECTLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-5-6-12-29-35-21(2)30(24-14-16-28-25(18-24)19-34(3,4)41-28)32(39)38(29)20-22-13-15-26(23-10-8-7-9-11-23)27(17-22)31-36-33(40)42-37-31/h7-11,13-18H,5-6,12,19-20H2,1-4H3,(H,36,37,40).
What are the key properties of 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 562.67 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-butyl-5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136659065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).