4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile

C18H20N4O — CID 57401045

IUPAC4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1OC1CCCCC1
InChIInChI=1S/C18H20N4O/c1-13-12-20-18(21-15-9-7-14(11-19)8-10-15)22-17(13)23-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyXSXPSWNRPWFIHB-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.11
Rot. Bonds4

About 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile

4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 57401045) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile
PubChem CID57401045
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1OC1CCCCC1
InChIInChI=1S/C18H20N4O/c1-13-12-20-18(21-15-9-7-14(11-19)8-10-15)22-17(13)23-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,20,21,22)
InChIKeyXSXPSWNRPWFIHB-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile (CID 57401045) is 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1OC1CCCCC1.
What is the InChIKey of 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is XSXPSWNRPWFIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-12-20-18(21-15-9-7-14(11-19)8-10-15)22-17(13)23-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 4-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-cyclohexyloxy-5-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-5-methylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 57401045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).