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

C34H34N4O4 — CID 136501909

IUPAC3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C2CC2)n(-c2ccc(OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C34H34N4O4/c1-3-5-11-30-29(33(39)38(32(35-30)24-13-14-24)25-15-17-26(18-16-25)41-4-2)21-22-12-19-27(23-9-7-6-8-10-23)28(20-22)31-36-34(40)42-37-31/h6-10,12,15-20,24H,3-5,11,13-14,21H2,1-2H3,(H,36,37,40)
InChIKeyBCMJGGYWVOAKGZ-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.45
Rot. Bonds11

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

3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136501909) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136501909
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C2CC2)n(-c2ccc(OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C34H34N4O4/c1-3-5-11-30-29(33(39)38(32(35-30)24-13-14-24)25-15-17-26(18-16-25)41-4-2)21-22-12-19-27(23-9-7-6-8-10-23)28(20-22)31-36-34(40)42-37-31/h6-10,12,15-20,24H,3-5,11,13-14,21H2,1-2H3,(H,36,37,40)
InChIKeyBCMJGGYWVOAKGZ-UHFFFAOYSA-N
XLogP6.45
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
3-[5-[[4-butyl-2-methyl-6-oxo-1-(pyrazin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136660361
sodium;3-[2-[4-[[1-(4-cyclobutyloxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053186
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
3-[5-[[1-(1,3-benzothiazol-2-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136500047
cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 159433169
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053131
potassium;hydride;3-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173052936
3-[5-[[7-butyl-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136642717
3-[2-[5-[[4-butyl-1-(5-ethoxypyrimidin-1-ium-2-yl)-2-ethyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 163759394

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 136501909) is 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(C2CC2)n(-c2ccc(OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1.
What is the InChIKey of 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BCMJGGYWVOAKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-3-5-11-30-29(33(39)38(32(35-30)24-13-14-24)25-15-17-26(18-16-25)41-4-2)21-22-12-19-27(23-9-7-6-8-10-23)28(20-22)31-36-34(40)42-37-31/h6-10,12,15-20,24H,3-5,11,13-14,21H2,1-2H3,(H,36,37,40).
What are the key properties of 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 562.67 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-butyl-2-cyclopropyl-1-(4-ethoxyphenyl)-6-oxopyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136501909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).