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

C30H34N6O2 — CID 11027618

IUPAC2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(Nc3ccc(OCc4ccccc4)cc3)nc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C30H34N6O2/c1-37-26-16-12-22(13-17-26)20-31-28-34-29(32-24-10-6-3-7-11-24)36-30(35-28)33-25-14-18-27(19-15-25)38-21-23-8-4-2-5-9-23/h2,4-5,8-9,12-19,24H,3,6-7,10-11,20-21H2,1H3,(H3,31,32,33,34,35,36)
InChIKeyGTVITYBBJMHKMU-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.56
Rot. Bonds11

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

2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11027618) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11027618
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(Nc3ccc(OCc4ccccc4)cc3)nc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C30H34N6O2/c1-37-26-16-12-22(13-17-26)20-31-28-34-29(32-24-10-6-3-7-11-24)36-30(35-28)33-25-14-18-27(19-15-25)38-21-23-8-4-2-5-9-23/h2,4-5,8-9,12-19,24H,3,6-7,10-11,20-21H2,1H3,(H3,31,32,33,34,35,36)
InChIKeyGTVITYBBJMHKMU-UHFFFAOYSA-N
XLogP6.56
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 11027618) is 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(CNc2nc(Nc3ccc(OCc4ccccc4)cc3)nc(NC3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GTVITYBBJMHKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-37-26-16-12-22(13-17-26)20-31-28-34-29(32-24-10-6-3-7-11-24)36-30(35-28)33-25-14-18-27(19-15-25)38-21-23-8-4-2-5-9-23/h2,4-5,8-9,12-19,24H,3,6-7,10-11,20-21H2,1H3,(H3,31,32,33,34,35,36).
What are the key properties of 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 510.64 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-(4-phenylmethoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11027618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).