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

C29H40N6O6 — CID 91522342

IUPAC4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(CN(Cc2cc(OC)c(OC)c(OC)c2)c2nc(N)nc(NC3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C29H40N6O6/c1-36-21-12-18(13-22(37-2)25(21)40-5)16-35(17-19-14-23(38-3)26(41-6)24(15-19)39-4)29-33-27(30)32-28(34-29)31-20-10-8-7-9-11-20/h12-15,20H,7-11,16-17H2,1-6H3,(H3,30,31,32,33,34)
InChIKeyOZZIHHSCCKEXIN-UHFFFAOYSA-N
MW568.68 g/mol
LogP4.46
Rot. Bonds13

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

4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 91522342) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID91522342
Molecular FormulaC29H40N6O6
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(CN(Cc2cc(OC)c(OC)c(OC)c2)c2nc(N)nc(NC3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C29H40N6O6/c1-36-21-12-18(13-22(37-2)25(21)40-5)16-35(17-19-14-23(38-3)26(41-6)24(15-19)39-4)29-33-27(30)32-28(34-29)31-20-10-8-7-9-11-20/h12-15,20H,7-11,16-17H2,1-6H3,(H3,30,31,32,33,34)
InChIKeyOZZIHHSCCKEXIN-UHFFFAOYSA-N
XLogP4.46
TPSA135.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 91522342) is 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is COc1cc(CN(Cc2cc(OC)c(OC)c(OC)c2)c2nc(N)nc(NC3CCCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is OZZIHHSCCKEXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-36-21-12-18(13-22(37-2)25(21)40-5)16-35(17-19-14-23(38-3)26(41-6)24(15-19)39-4)29-33-27(30)32-28(34-29)31-20-10-8-7-9-11-20/h12-15,20H,7-11,16-17H2,1-6H3,(H3,30,31,32,33,34).
What are the key properties of 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
4-N-cyclohexyl-2-N,2-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 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N,2-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91522342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).