potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C33H32FKN4O4 — CID 59469386

IUPACpotassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCCc1nc(C(C)F)c(-c2ccc(OC(C)C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+]
InChIInChI=1S/C33H33FN4O4.K/c1-5-8-28-35-30(21(4)34)29(24-15-17-25(18-16-24)41-20(2)3)32(39)38(28)19-22-11-13-23(14-12-22)26-9-6-7-10-27(26)31-36-33(40)42-37-31;/h6-7,9-18,20-21H,5,8,19H2,1-4H3,(H,36,37,40);/q;+1/p-1
InChIKeyXKZMXVCGGFRPGA-UHFFFAOYSA-M
MW606.74 g/mol
LogP3.52
Rot. Bonds10

About potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 59469386) has the molecular formula C33H32FKN4O4 and a molecular weight of 606.74 g/mol. Its IUPAC name is potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

Compound Namepotassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
PubChem CID59469386
Molecular FormulaC33H32FKN4O4
Molecular Weight606.74 g/mol
Exact Mass606.20
IUPAC Namepotassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILESCCCc1nc(C(C)F)c(-c2ccc(OC(C)C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+]
InChIInChI=1S/C33H33FN4O4.K/c1-5-8-28-35-30(21(4)34)29(24-15-17-25(18-16-24)41-20(2)3)32(39)38(28)19-22-11-13-23(14-12-22)26-9-6-7-10-27(26)31-36-33(40)42-37-31;/h6-7,9-18,20-21H,5,8,19H2,1-4H3,(H,36,37,40);/q;+1/p-1
InChIKeyXKZMXVCGGFRPGA-UHFFFAOYSA-M
XLogP3.52
TPSA106.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate with MolForge

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Related Compounds

3-[2-[4-[[4-ethyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59469368
3-[2-[4-[[2-butyl-4-cyclopropyl-5-[4-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59469392
6-ethyl-3-[[4-[2-(5-methoxy-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-propylpyrimidin-4-one
CID 143886723
methyl N-[1-[2-[4-[[4-methyl-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]ethenyl]carbamate
CID 89131667
potassium 3-[2-[4-[[1-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]oxyphenyl]-2-ethyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59225472
5-[4-[amino(methylamino)methoxy]-3-fluorophenyl]-3-[[4-(2-aminophenyl)phenyl]methyl]-6-methyl-2-propylpyrimidin-4-one
CID 143677339
3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane
CID 158154942
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
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-[[5-[4-(aminomethoxy)phenyl]-2-butyl-4-cyclopropyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143677240
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
3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59351466

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The IUPAC name of potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 59469386) is potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.
What is the SMILES notation for potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The canonical SMILES for potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCCc1nc(C(C)F)c(-c2ccc(OC(C)C)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+].
What is the InChIKey of potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
The InChIKey is XKZMXVCGGFRPGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33FN4O4.K/c1-5-8-28-35-30(21(4)34)29(24-15-17-25(18-16-24)41-20(2)3)32(39)38(28)19-22-11-13-23(14-12-22)26-9-6-7-10-27(26)31-36-33(40)42-37-31;/h6-7,9-18,20-21H,5,8,19H2,1-4H3,(H,36,37,40);/q;+1/p-1.
What are the key properties of potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?
potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 606.74 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-[4-[[4-(1-fluoroethyl)-6-oxo-5-(4-propan-2-yloxyphenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 59469386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).