ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate

C36H37N3O4 — CID 57460924

IUPACethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
SMILESCCCc1nc(CC)n(-c2ccc(OC3(C(=O)OCC)CCC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C36H37N3O4/c1-4-10-32-31(23-25-13-15-26(16-14-25)30-12-8-7-11-27(30)24-37)34(40)39(33(5-2)38-32)28-17-19-29(20-18-28)43-36(21-9-22-36)35(41)42-6-3/h7-8,11-20H,4-6,9-10,21-23H2,1-3H3
InChIKeyRFYLKLUFUQHIFF-UHFFFAOYSA-N
MW575.71 g/mol
LogP6.74
Rot. Bonds11

About ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate

ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 57460924) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
PubChem CID57460924
Molecular FormulaC36H37N3O4
Molecular Weight575.71 g/mol
Exact Mass575.28
IUPAC Nameethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
SMILESCCCc1nc(CC)n(-c2ccc(OC3(C(=O)OCC)CCC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C36H37N3O4/c1-4-10-32-31(23-25-13-15-26(16-14-25)30-12-8-7-11-27(30)24-37)34(40)39(33(5-2)38-32)28-17-19-29(20-18-28)43-36(21-9-22-36)35(41)42-6-3/h7-8,11-20H,4-6,9-10,21-23H2,1-3H3
InChIKeyRFYLKLUFUQHIFF-UHFFFAOYSA-N
XLogP6.74
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
CID 143886495
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460879
2-[4-[[2-(fluoromethyl)-1-[4-(4-hydroxycyclohexyl)oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70891792
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
CID 88997482
CID 88997482
2-[4-[[1-[4-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460699
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460908
2-[4-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460478

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate (CID 57460924) is ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate is CCCc1nc(CC)n(-c2ccc(OC3(C(=O)OCC)CCC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is RFYLKLUFUQHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-4-10-32-31(23-25-13-15-26(16-14-25)30-12-8-7-11-27(30)24-37)34(40)39(33(5-2)38-32)28-17-19-29(20-18-28)43-36(21-9-22-36)35(41)42-6-3/h7-8,11-20H,4-6,9-10,21-23H2,1-3H3.
What are the key properties of ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate?
ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 57460924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).