4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C18H22Cl3N5O — CID 118250600

IUPAC4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1ccccc1Cc1nc(NC2CCN(C)CC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C18H22Cl3N5O/c1-26-9-7-13(8-10-26)22-17-24-15(23-16(25-17)18(19,20)21)11-12-5-3-4-6-14(12)27-2/h3-6,13H,7-11H2,1-2H3,(H,22,23,24,25)
InChIKeyZDUWEVNJAKGKCM-UHFFFAOYSA-N
MW430.77 g/mol
LogP3.80
Rot. Bonds5

About 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250600) has the molecular formula C18H22Cl3N5O and a molecular weight of 430.77 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250600
Molecular FormulaC18H22Cl3N5O
Molecular Weight430.77 g/mol
Exact Mass429.09
IUPAC Name4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1ccccc1Cc1nc(NC2CCN(C)CC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C18H22Cl3N5O/c1-26-9-7-13(8-10-26)22-17-24-15(23-16(25-17)18(19,20)21)11-12-5-3-4-6-14(12)27-2/h3-6,13H,7-11H2,1-2H3,(H,22,23,24,25)
InChIKeyZDUWEVNJAKGKCM-UHFFFAOYSA-N
XLogP3.80
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261301
4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250695
N-[2-(2-methoxyphenyl)ethyl]-1-methylpiperidin-4-amine
CID 113218952
2-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 134261340
7-(2-methoxyphenyl)-2-N-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670682
4-[3-[(2-methoxyphenyl)methyl]-5-(2-methylsulfanylethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
CID 72860996
4-chloro-6-cyclopropyl-2-[(2-methoxyphenyl)methyl]pyrimidine
CID 63355445
5-methoxy-N-(1-methylpiperidin-4-yl)isoquinolin-1-amine
CID 106537508
2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 118250329
[2-methoxy-6-[(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 142998394
2-[(2-methoxyphenyl)methyl]-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 82567587
1-[(2-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidin-4-amine
CID 3362451

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250600) is 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is COc1ccccc1Cc1nc(NC2CCN(C)CC2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is ZDUWEVNJAKGKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O/c1-26-9-7-13(8-10-26)22-17-24-15(23-16(25-17)18(19,20)21)11-12-5-3-4-6-14(12)27-2/h3-6,13H,7-11H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 430.77 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).