4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

C21H25ClN6O — CID 71663299

IUPAC4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1
InChIInChI=1S/C21H25ClN6O/c22-17-8-6-16(7-9-17)15-28(18-4-2-1-3-5-18)21-25-19(14-23)24-20(26-21)27-10-12-29-13-11-27/h6-9,18H,1-5,10-13,15H2
InChIKeyAEEJSXSGYQCOBF-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.57
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (PubChem CID 71663299) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
PubChem CID71663299
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1
InChIInChI=1S/C21H25ClN6O/c22-17-8-6-16(7-9-17)15-28(18-4-2-1-3-5-18)21-25-19(14-23)24-20(26-21)27-10-12-29-13-11-27/h6-9,18H,1-5,10-13,15H2
InChIKeyAEEJSXSGYQCOBF-UHFFFAOYSA-N
XLogP3.57
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (CID 71663299) is 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The InChIKey is AEEJSXSGYQCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c22-17-8-6-16(7-9-17)15-28(18-4-2-1-3-5-18)21-25-19(14-23)24-20(26-21)27-10-12-29-13-11-27/h6-9,18H,1-5,10-13,15H2.
What are the key properties of 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile has a molecular weight of 412.93 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-cyclohexylamino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 71663299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).