1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane

C17H20Cl3N5O2 — CID 118250247

IUPAC1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
SMILESCOc1cc(OC)cc(-c2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H20Cl3N5O2/c1-26-12-8-11(9-13(10-12)27-2)14-22-15(17(18,19)20)24-16(23-14)25-6-3-4-21-5-7-25/h8-10,21H,3-7H2,1-2H3
InChIKeyNDEXVGFDIWNCKI-UHFFFAOYSA-N
MW432.74 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane

1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane (PubChem CID 118250247) has the molecular formula C17H20Cl3N5O2 and a molecular weight of 432.74 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
PubChem CID118250247
Molecular FormulaC17H20Cl3N5O2
Molecular Weight432.74 g/mol
Exact Mass431.07
IUPAC Name1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
SMILESCOc1cc(OC)cc(-c2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H20Cl3N5O2/c1-26-12-8-11(9-13(10-12)27-2)14-22-15(17(18,19)20)24-16(23-14)25-6-3-4-21-5-7-25/h8-10,21H,3-7H2,1-2H3
InChIKeyNDEXVGFDIWNCKI-UHFFFAOYSA-N
XLogP3.18
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-N-[4-(trichloromethyl)-6-[3-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]butane-1,2-diamine
CID 121312202
2-(3,5-Dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 19770062
2-(3,5-Dimethoxyphenyl)-4-(trichloromethyl)-1,3,5-triazine
CID 69032482
4-(3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472136
1-N-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
CID 85472534
4-(3,4-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472782
4-(3-methoxyphenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85473286
2-(3,5-Dimethoxyphenyl)-4-(4-methylpiperazin-1-yl)-6-(trichloromethyl)-1,3,5-triazine
CID 85473289
1-N-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
CID 85473290
4-(3,5-dimethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85473423
4-(3-methoxyphenyl)-N-[1-(2-methylpropyl)piperidin-4-yl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 117626059
N-(1-ethylpiperidin-3-yl)-4-(3-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane (CID 118250247) is 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane is COc1cc(OC)cc(-c2nc(N3CCCNCC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
The InChIKey is NDEXVGFDIWNCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N5O2/c1-26-12-8-11(9-13(10-12)27-2)14-22-15(17(18,19)20)24-16(23-14)25-6-3-4-21-5-7-25/h8-10,21H,3-7H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane?
1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane has a molecular weight of 432.74 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 118250247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).