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

C24H29N7O3 — CID 11123445

IUPAC2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(NCc3ccc([N+](=O)[O-])cc3)nc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C24H29N7O3/c1-34-21-13-9-18(10-14-21)16-26-23-28-22(25-15-17-7-11-20(12-8-17)31(32)33)29-24(30-23)27-19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyRZHXOGZKQHSXKU-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.76
Rot. Bonds10

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

2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 11123445) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID11123445
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CNc2nc(NCc3ccc([N+](=O)[O-])cc3)nc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C24H29N7O3/c1-34-21-13-9-18(10-14-21)16-26-23-28-22(25-15-17-7-11-20(12-8-17)31(32)33)29-24(30-23)27-19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyRZHXOGZKQHSXKU-UHFFFAOYSA-N
XLogP4.76
TPSA127.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 11014968
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
2-N-cyclohexyl-4-N-[(3-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 23900797
5-N-cyclohexyl-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942210
2-N-cyclohexyl-4-N,6-N-bis[(3,4,5-trimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 59302702
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23872813
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
1-(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]hydrazine;hydrochloride
CID 67917651
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23816195

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine (CID 11123445) is 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc(CNc2nc(NCc3ccc([N+](=O)[O-])cc3)nc(NC3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RZHXOGZKQHSXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-34-21-13-9-18(10-14-21)16-26-23-28-22(25-15-17-7-11-20(12-8-17)31(32)33)29-24(30-23)27-19-5-3-2-4-6-19/h7-14,19H,2-6,15-16H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 463.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11123445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).