2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine

C27H36N6O4 — CID 23900803

IUPAC2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(NCc3cccc(OC)c3OC)nc(NC3CCCCC3)n2)cc1OC
InChIInChI=1S/C27H36N6O4/c1-34-21-14-13-18(15-23(21)36-3)16-28-25-31-26(33-27(32-25)30-20-10-6-5-7-11-20)29-17-19-9-8-12-22(35-2)24(19)37-4/h8-9,12-15,20H,5-7,10-11,16-17H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyZXJJJLCHAOXSNF-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.87
Rot. Bonds12

About 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine

2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 23900803) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID23900803
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(NCc3cccc(OC)c3OC)nc(NC3CCCCC3)n2)cc1OC
InChIInChI=1S/C27H36N6O4/c1-34-21-14-13-18(15-23(21)36-3)16-28-25-31-26(33-27(32-25)30-20-10-6-5-7-11-20)29-17-19-9-8-12-22(35-2)24(19)37-4/h8-9,12-15,20H,5-7,10-11,16-17H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyZXJJJLCHAOXSNF-UHFFFAOYSA-N
XLogP4.87
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 59302702
2-N-cyclohexyl-4-N-[(3-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 23900797
2-N-cyclohexyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112910525
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
CID 23984457
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 10971832
2-N-cyclopentyl-4-N-[(2-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 91963368
2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 11014968
4-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[(3-iodo-4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11342231
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
2-(cyclopentylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109297894

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 23900803) is 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc(CNc2nc(NCc3cccc(OC)c3OC)nc(NC3CCCCC3)n2)cc1OC.
What is the InChIKey of 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZXJJJLCHAOXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-34-21-14-13-18(15-23(21)36-3)16-28-25-31-26(33-27(32-25)30-20-10-6-5-7-11-20)29-17-19-9-8-12-22(35-2)24(19)37-4/h8-9,12-15,20H,5-7,10-11,16-17H2,1-4H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 508.62 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-4-N-[(2,3-dimethoxyphenyl)methyl]-6-N-[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23900803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).