4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile

C18H20N4O — CID 57399276

IUPAC4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(OC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H20N4O/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h7-11,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyCMIQBTASBSWTJZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.11
Rot. Bonds4

About 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile

4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 57399276) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile
PubChem CID57399276
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(OC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H20N4O/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h7-11,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyCMIQBTASBSWTJZ-UHFFFAOYSA-N
XLogP4.11
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile (CID 57399276) is 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile is Cc1cc(OC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is CMIQBTASBSWTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-11-17(23-16-5-3-2-4-6-16)22-18(20-13)21-15-9-7-14(12-19)8-10-15/h7-11,16H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexyloxy-6-methylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57399276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).