3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C33H32FN4O5- — CID 59469377

IUPAC3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCCc1nc(C)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F
InChIInChI=1S/C33H33FN4O5/c1-5-8-28-35-20(2)29(21-13-15-24(16-14-21)42-33(3,4)19-39)31(40)38(28)18-23-12-11-22(17-27(23)34)25-9-6-7-10-26(25)30-36-32(41)43-37-30/h6-7,9-17,39H,5,8,18-19H2,1-4H3,(H,36,37,41)/p-1
InChIKeyJZUJPNRVHCPGGW-UHFFFAOYSA-M
MW583.64 g/mol
LogP5.30
Rot. Bonds10

About 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469377) has the molecular formula C33H32FN4O5- and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

Compound Name3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
PubChem CID59469377
Molecular FormulaC33H32FN4O5-
Molecular Weight583.64 g/mol
Exact Mass583.24
IUPAC Name3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCCc1nc(C)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F
InChIInChI=1S/C33H33FN4O5/c1-5-8-28-35-20(2)29(21-13-15-24(16-14-21)42-33(3,4)19-39)31(40)38(28)18-23-12-11-22(17-27(23)34)25-9-6-7-10-26(25)30-36-32(41)43-37-30/h6-7,9-17,39H,5,8,18-19H2,1-4H3,(H,36,37,41)/p-1
InChIKeyJZUJPNRVHCPGGW-UHFFFAOYSA-M
XLogP5.30
TPSA126.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The IUPAC name of 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469377) is 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.
What is the SMILES notation for 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The canonical SMILES for 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(C)c(-c2ccc(OC(C)(C)CO)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1F.
What is the InChIKey of 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The InChIKey is JZUJPNRVHCPGGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33FN4O5/c1-5-8-28-35-20(2)29(21-13-15-24(16-14-21)42-33(3,4)19-39)31(40)38(28)18-23-12-11-22(17-27(23)34)25-9-6-7-10-26(25)30-36-32(41)43-37-30/h6-7,9-17,39H,5,8,18-19H2,1-4H3,(H,36,37,41)/p-1.
What are the key properties of 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 583.64 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-fluoro-4-[[5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).