2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C36H39N3O3 — CID 57460879

IUPAC2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)n(-c2ccc(OC3CCC(CO)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C36H39N3O3/c1-3-7-34-33(22-25-10-14-27(15-11-25)32-9-6-5-8-28(32)23-37)36(41)39(35(4-2)38-34)29-16-20-31(21-17-29)42-30-18-12-26(24-40)13-19-30/h5-6,8-11,14-17,20-21,26,30,40H,3-4,7,12-13,18-19,22,24H2,1-2H3
InChIKeyPGIKUPSZXAUCNV-UHFFFAOYSA-N
MW561.73 g/mol
LogP6.81
Rot. Bonds10

About 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460879) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460879
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Name2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)n(-c2ccc(OC3CCC(CO)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C36H39N3O3/c1-3-7-34-33(22-25-10-14-27(15-11-25)32-9-6-5-8-28(32)23-37)36(41)39(35(4-2)38-34)29-16-20-31(21-17-29)42-30-18-12-26(24-40)13-19-30/h5-6,8-11,14-17,20-21,26,30,40H,3-4,7,12-13,18-19,22,24H2,1-2H3
InChIKeyPGIKUPSZXAUCNV-UHFFFAOYSA-N
XLogP6.81
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460879) is 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(CC)n(-c2ccc(OC3CCC(CO)CC3)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is PGIKUPSZXAUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-3-7-34-33(22-25-10-14-27(15-11-25)32-9-6-5-8-28(32)23-37)36(41)39(35(4-2)38-34)29-16-20-31(21-17-29)42-30-18-12-26(24-40)13-19-30/h5-6,8-11,14-17,20-21,26,30,40H,3-4,7,12-13,18-19,22,24H2,1-2H3.
What are the key properties of 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 561.73 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-1-[4-[4-(hydroxymethyl)cyclohexyl]oxyphenyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).