4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C17H14Cl3N5O — CID 118250410

IUPAC4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(NCc3cccnc3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H14Cl3N5O/c1-26-13-6-2-5-12(8-13)14-23-15(17(18,19)20)25-16(24-14)22-10-11-4-3-7-21-9-11/h2-9H,10H2,1H3,(H,22,23,24,25)
InChIKeyTXPVTKLDYFXQJD-UHFFFAOYSA-N
MW410.69 g/mol
LogP4.38
Rot. Bonds5

About 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250410) has the molecular formula C17H14Cl3N5O and a molecular weight of 410.69 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250410
Molecular FormulaC17H14Cl3N5O
Molecular Weight410.69 g/mol
Exact Mass409.03
IUPAC Name4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(NCc3cccnc3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H14Cl3N5O/c1-26-13-6-2-5-12(8-13)14-23-15(17(18,19)20)25-16(24-14)22-10-11-4-3-7-21-9-11/h2-9H,10H2,1H3,(H,22,23,24,25)
InChIKeyTXPVTKLDYFXQJD-UHFFFAOYSA-N
XLogP4.38
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 54.38
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

N-benzyl-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181024
N-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
CID 56810052
3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 46359577
3-(3-methoxyphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 133332822
2-[3-(3-methoxyphenyl)-5-(pyridin-3-ylmethylamino)pyrazol-1-yl]ethanol
CID 110924557
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
N-benzyl-2-(3-methoxyphenyl)pyrimidin-4-amine
CID 3233960
N-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259037
6-methoxy-4-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80771837
5-methoxy-2-methyl-N-(pyridin-3-ylmethyl)aniline;molecular hydrogen
CID 144774827
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765
6-chloro-5-methoxy-2-[3-(1-methylpyrazol-3-yl)phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 168923080

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250410) is 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is COc1cccc(-c2nc(NCc3cccnc3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is TXPVTKLDYFXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N5O/c1-26-13-6-2-5-12(8-13)14-23-15(17(18,19)20)25-16(24-14)22-10-11-4-3-7-21-9-11/h2-9H,10H2,1H3,(H,22,23,24,25).
What are the key properties of 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 410.69 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).