2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile

C29H33N3O — CID 143886841

IUPAC2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1nc(CC)n(-c2ccccc2)c(=O)c1Cc1ccc(C2CCCCC2C#N)cc1
InChIInChI=1S/C29H33N3O/c1-3-10-27-26(29(33)32(28(4-2)31-27)24-12-6-5-7-13-24)19-21-15-17-22(18-16-21)25-14-9-8-11-23(25)20-30/h5-7,12-13,15-18,23,25H,3-4,8-11,14,19H2,1-2H3
InChIKeyQDEYCJGIUSLOTL-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.14
Rot. Bonds7

About 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile

2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile (PubChem CID 143886841) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile
PubChem CID143886841
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCc1nc(CC)n(-c2ccccc2)c(=O)c1Cc1ccc(C2CCCCC2C#N)cc1
InChIInChI=1S/C29H33N3O/c1-3-10-27-26(29(33)32(28(4-2)31-27)24-12-6-5-7-13-24)19-21-15-17-22(18-16-21)25-14-9-8-11-23(25)20-30/h5-7,12-13,15-18,23,25H,3-4,8-11,14,19H2,1-2H3
InChIKeyQDEYCJGIUSLOTL-UHFFFAOYSA-N
XLogP6.14
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile (CID 143886841) is 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile is CCCc1nc(CC)n(-c2ccccc2)c(=O)c1Cc1ccc(C2CCCCC2C#N)cc1.
What is the InChIKey of 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile?
The InChIKey is QDEYCJGIUSLOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-3-10-27-26(29(33)32(28(4-2)31-27)24-12-6-5-7-13-24)19-21-15-17-22(18-16-21)25-14-9-8-11-23(25)20-30/h5-7,12-13,15-18,23,25H,3-4,8-11,14,19H2,1-2H3.
What are the key properties of 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile?
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile has a molecular weight of 439.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 143886841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).