3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C34H41N5O4 — CID 142534076

IUPAC3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C(C)C)c(CC(=O)N2CCCC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C34H41N5O4/c1-5-6-13-29-35-31(22(2)3)28(19-30(40)38-18-9-10-23(4)20-38)33(41)39(29)21-24-14-16-25(17-15-24)26-11-7-8-12-27(26)32-36-34(42)43-37-32/h7-8,11-12,14-17,22-23H,5-6,9-10,13,18-21H2,1-4H3,(H,36,37,42)
InChIKeyBITNYUQFAJDOSQ-UHFFFAOYSA-N
MW583.73 g/mol
LogP5.57
Rot. Bonds10

About 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 142534076) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID142534076
Molecular FormulaC34H41N5O4
Molecular Weight583.73 g/mol
Exact Mass583.32
IUPAC Name3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C(C)C)c(CC(=O)N2CCCC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C34H41N5O4/c1-5-6-13-29-35-31(22(2)3)28(19-30(40)38-18-9-10-23(4)20-38)33(41)39(29)21-24-14-16-25(17-15-24)26-11-7-8-12-27(26)32-36-34(42)43-37-32/h7-8,11-12,14-17,22-23H,5-6,9-10,13,18-21H2,1-4H3,(H,36,37,42)
InChIKeyBITNYUQFAJDOSQ-UHFFFAOYSA-N
XLogP5.57
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 142534150
methyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 153392762
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-[[4-methyl-6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534060
but-2-ynyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate
CID 155568743
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
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
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-(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-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
[4-[[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
CID 153408387

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 142534076) is 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C(C)C)c(CC(=O)N2CCCC(C)C2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BITNYUQFAJDOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-5-6-13-29-35-31(22(2)3)28(19-30(40)38-18-9-10-23(4)20-38)33(41)39(29)21-24-14-16-25(17-15-24)26-11-7-8-12-27(26)32-36-34(42)43-37-32/h7-8,11-12,14-17,22-23H,5-6,9-10,13,18-21H2,1-4H3,(H,36,37,42).
What are the key properties of 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 583.73 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-butyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).