2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

C33H34N4O3 — CID 57460908

IUPAC2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)n(-c2ccc(OC3CCOCC3)nc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H34N4O3/c1-3-7-30-29(20-23-10-12-24(13-11-23)28-9-6-5-8-25(28)21-34)33(38)37(31(4-2)36-30)26-14-15-32(35-22-26)40-27-16-18-39-19-17-27/h5-6,8-15,22,27H,3-4,7,16-20H2,1-2H3
InChIKeyVLMXRCKMBDNAEE-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.83
Rot. Bonds9

About 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 57460908) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID57460908
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCc1nc(CC)n(-c2ccc(OC3CCOCC3)nc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C33H34N4O3/c1-3-7-30-29(20-23-10-12-24(13-11-23)28-9-6-5-8-25(28)21-34)33(38)37(31(4-2)36-30)26-14-15-32(35-22-26)40-27-16-18-39-19-17-27/h5-6,8-15,22,27H,3-4,7,16-20H2,1-2H3
InChIKeyVLMXRCKMBDNAEE-UHFFFAOYSA-N
XLogP5.83
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

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
ethyl 2-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]propanoate
CID 143886495
ethyl 1-[4-[5-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-4-propylpyrimidin-1-yl]phenoxy]cyclobutane-1-carboxylate
CID 57460924
2-[4-[[1-[4-(2-fluoroethoxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460376
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-yloxyphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460266
CID 88997482
CID 88997482
2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460585
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-[(4-ethyl-2-methyl-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 57460908) is 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCc1nc(CC)n(-c2ccc(OC3CCOCC3)nc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is VLMXRCKMBDNAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-3-7-30-29(20-23-10-12-24(13-11-23)28-9-6-5-8-25(28)21-34)33(38)37(31(4-2)36-30)26-14-15-32(35-22-26)40-27-16-18-39-19-17-27/h5-6,8-15,22,27H,3-4,7,16-20H2,1-2H3.
What are the key properties of 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 534.66 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-1-[6-(oxan-4-yloxy)-3-pyridinyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 57460908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).