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

C29H40N6O6 — CID 59302702

IUPAC2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(CNc2nc(NCc3cc(OC)c(OC)c(OC)c3)nc(NC3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C29H40N6O6/c1-36-21-12-18(13-22(37-2)25(21)40-5)16-30-27-33-28(35-29(34-27)32-20-10-8-7-9-11-20)31-17-19-14-23(38-3)26(41-6)24(15-19)39-4/h12-15,20H,7-11,16-17H2,1-6H3,(H3,30,31,32,33,34,35)
InChIKeyRJDMWJAQZBZLKW-UHFFFAOYSA-N
MW568.68 g/mol
LogP4.89
Rot. Bonds14

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

2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 59302702) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID59302702
Molecular FormulaC29H40N6O6
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(CNc2nc(NCc3cc(OC)c(OC)c(OC)c3)nc(NC3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C29H40N6O6/c1-36-21-12-18(13-22(37-2)25(21)40-5)16-30-27-33-28(35-29(34-27)32-20-10-8-7-9-11-20)31-17-19-14-23(38-3)26(41-6)24(15-19)39-4/h12-15,20H,7-11,16-17H2,1-6H3,(H3,30,31,32,33,34,35)
InChIKeyRJDMWJAQZBZLKW-UHFFFAOYSA-N
XLogP4.89
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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
2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 10971832
N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
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-cyclopentyl-6-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112909948
2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 11014968
N-cyclooctyl-4,6-dimethoxypyrimidin-2-amine
CID 115354929
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
2-(cyclooctylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8559125
2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11123445
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171705192

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 59302702) is 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is COc1cc(CNc2nc(NCc3cc(OC)c(OC)c(OC)c3)nc(NC3CCCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RJDMWJAQZBZLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-36-21-12-18(13-22(37-2)25(21)40-5)16-30-27-33-28(35-29(34-27)32-20-10-8-7-9-11-20)31-17-19-14-23(38-3)26(41-6)24(15-19)39-4/h12-15,20H,7-11,16-17H2,1-6H3,(H3,30,31,32,33,34,35).
What are the key properties of 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 568.68 g/mol, XLogP of 4.89, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 59302702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).