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

C29H28N6O3 — CID 136660361

IUPAC3-[5-[[4-butyl-2-methyl-6-oxo-1-(pyrazin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)n(Cc2cnccn2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C29H28N6O3/c1-3-4-10-26-25(28(36)35(19(2)32-26)18-22-17-30-13-14-31-22)16-20-11-12-23(21-8-6-5-7-9-21)24(15-20)27-33-29(37)38-34-27/h5-9,11-15,17H,3-4,10,16,18H2,1-2H3,(H,33,34,37)
InChIKeyULSOJMBBZICWSS-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.33
Rot. Bonds9

About 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

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 (PubChem CID 136660361) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-[[4-butyl-2-methyl-6-oxo-1-(pyrazin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136660361
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name3-[5-[[4-butyl-2-methyl-6-oxo-1-(pyrazin-2-ylmethyl)pyrimidin-5-yl]methyl]-2-phenylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCc1nc(C)n(Cc2cnccn2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C29H28N6O3/c1-3-4-10-26-25(28(36)35(19(2)32-26)18-22-17-30-13-14-31-22)16-20-11-12-23(21-8-6-5-7-9-21)24(15-20)27-33-29(37)38-34-27/h5-9,11-15,17H,3-4,10,16,18H2,1-2H3,(H,33,34,37)
InChIKeyULSOJMBBZICWSS-UHFFFAOYSA-N
XLogP4.33
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(C)n(Cc2cnccn2)c(=O)c1Cc1ccc(-c2ccccc2)c(-c2noc(=O)[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is ULSOJMBBZICWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-3-4-10-26-25(28(36)35(19(2)32-26)18-22-17-30-13-14-31-22)16-20-11-12-23(21-8-6-5-7-9-21)24(15-20)27-33-29(37)38-34-27/h5-9,11-15,17H,3-4,10,16,18H2,1-2H3,(H,33,34,37).
What are the key properties of 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?
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 has a molecular weight of 508.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136660361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).