6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine

C35H44Cl2N16O — CID 159398098

IUPAC6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1.CN(C)c1nc(N(C)C)nc(N(C)C)n1.Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C14H12ClN5.C12H14ClN5O.C9H18N6/c15-8-12-18-13(16)20-14(19-12)17-11-6-5-9-3-1-2-4-10(9)7-11;1-2-19-9-5-3-8(4-6-9)15-12-17-10(7-13)16-11(14)18-12;1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-7H,8H2,(H3,16,17,18,19,20);3-6H,2,7H2,1H3,(H3,14,15,16,17,18);1-6H3
InChIKeyLMZJRHIQHLBXAC-UHFFFAOYSA-N
MW775.75 g/mol
LogP5.49
Rot. Bonds11

About 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine

6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 159398098) has the molecular formula C35H44Cl2N16O and a molecular weight of 775.75 g/mol. Its IUPAC name is 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID159398098
Molecular FormulaC35H44Cl2N16O
Molecular Weight775.75 g/mol
Exact Mass774.33
IUPAC Name6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1.CN(C)c1nc(N(C)C)nc(N(C)C)n1.Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C14H12ClN5.C12H14ClN5O.C9H18N6/c15-8-12-18-13(16)20-14(19-12)17-11-6-5-9-3-1-2-4-10(9)7-11;1-2-19-9-5-3-8(4-6-9)15-12-17-10(7-13)16-11(14)18-12;1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-7H,8H2,(H3,16,17,18,19,20);3-6H,2,7H2,1H3,(H3,14,15,16,17,18);1-6H3
InChIKeyLMZJRHIQHLBXAC-UHFFFAOYSA-N
XLogP5.49
TPSA211.06 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.75
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine (CID 159398098) is 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine is CCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1.CN(C)c1nc(N(C)C)nc(N(C)C)n1.Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1.
What is the InChIKey of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LMZJRHIQHLBXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5.C12H14ClN5O.C9H18N6/c15-8-12-18-13(16)20-14(19-12)17-11-6-5-9-3-1-2-4-10(9)7-11;1-2-19-9-5-3-8(4-6-9)15-12-17-10(7-13)16-11(14)18-12;1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-7H,8H2,(H3,16,17,18,19,20);3-6H,2,7H2,1H3,(H3,14,15,16,17,18);1-6H3.
What are the key properties of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine?
6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 775.75 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine;6-(chloromethyl)-2-N-naphthalen-2-yl-1,3,5-triazine-2,4-diamine;2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 159398098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).