4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

C22H26N6O3 — CID 51347017

IUPAC4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(N2CCOCC2)nc(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1
InChIInChI=1S/C22H26N6O3/c23-13-20-24-21(27-8-10-29-11-9-27)26-22(25-20)28(17-4-2-1-3-5-17)14-16-6-7-18-19(12-16)31-15-30-18/h6-7,12,17H,1-5,8-11,14-15H2
InChIKeyXIBXSHYLOPJAAA-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.65
Rot. Bonds5

About 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile

4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (PubChem CID 51347017) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
PubChem CID51347017
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESN#Cc1nc(N2CCOCC2)nc(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1
InChIInChI=1S/C22H26N6O3/c23-13-20-24-21(27-8-10-29-11-9-27)26-22(25-20)28(17-4-2-1-3-5-17)14-16-6-7-18-19(12-16)31-15-30-18/h6-7,12,17H,1-5,8-11,14-15H2
InChIKeyXIBXSHYLOPJAAA-UHFFFAOYSA-N
XLogP2.65
TPSA96.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (CID 51347017) is 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is N#Cc1nc(N2CCOCC2)nc(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1.
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The InChIKey is XIBXSHYLOPJAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c23-13-20-24-21(27-8-10-29-11-9-27)26-22(25-20)28(17-4-2-1-3-5-17)14-16-6-7-18-19(12-16)31-15-30-18/h6-7,12,17H,1-5,8-11,14-15H2.
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 51347017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).