3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C30H28N4O4 — CID 135955811

IUPAC3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(OC)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C30H28N4O4/c1-3-4-14-26-25(28(35)34(29(31-26)37-2)22-10-6-5-7-11-22)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)27-32-30(36)38-33-27/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,32,33,36)
InChIKeyUMSUHEJRYVBLRV-UHFFFAOYSA-N
MW508.58 g/mol
LogP5.18
Rot. Bonds9

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

3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135955811) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135955811
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(OC)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C30H28N4O4/c1-3-4-14-26-25(28(35)34(29(31-26)37-2)22-10-6-5-7-11-22)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)27-32-30(36)38-33-27/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,32,33,36)
InChIKeyUMSUHEJRYVBLRV-UHFFFAOYSA-N
XLogP5.18
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
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
CID 162167558
CID 162167558
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
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
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;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-[2-[4-[(4-amino-2-methyl-6-propylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886498
2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
CID 136622386
3-[2-[4-[[2-methyl-1-[(4-methylsulfinylphenyl)methyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136601129

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 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) is 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCc1nc(OC)n(-c2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is UMSUHEJRYVBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-3-4-14-26-25(28(35)34(29(31-26)37-2)22-10-6-5-7-11-22)19-20-15-17-21(18-16-20)23-12-8-9-13-24(23)27-32-30(36)38-33-27/h5-13,15-18H,3-4,14,19H2,1-2H3,(H,32,33,36).
What are the key properties of 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 508.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135955811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).