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

C25H32N6O3 — CID 51347016

IUPAC4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESCCCC1CCC(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C25H32N6O3/c1-2-3-18-4-7-20(8-5-18)31(16-19-6-9-21-22(14-19)34-17-33-21)25-28-23(15-26)27-24(29-25)30-10-12-32-13-11-30/h6,9,14,18,20H,2-5,7-8,10-13,16-17H2,1H3
InChIKeyZCIZKXJBEHMMAB-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.67
Rot. Bonds7

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

4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (PubChem CID 51347016) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
PubChem CID51347016
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
SMILESCCCC1CCC(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C25H32N6O3/c1-2-3-18-4-7-20(8-5-18)31(16-19-6-9-21-22(14-19)34-17-33-21)25-28-23(15-26)27-24(29-25)30-10-12-32-13-11-30/h6,9,14,18,20H,2-5,7-8,10-13,16-17H2,1H3
InChIKeyZCIZKXJBEHMMAB-UHFFFAOYSA-N
XLogP3.67
TPSA96.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.67
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-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile (CID 51347016) is 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is CCCC1CCC(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
The InChIKey is ZCIZKXJBEHMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-2-3-18-4-7-20(8-5-18)31(16-19-6-9-21-22(14-19)34-17-33-21)25-28-23(15-26)27-24(29-25)30-10-12-32-13-11-30/h6,9,14,18,20H,2-5,7-8,10-13,16-17H2,1H3.
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile?
4-[1,3-benzodioxol-5-ylmethyl-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 3.67, 7 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-(4-propylcyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 51347016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).