6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C12H14ClN5O2 — CID 715055

IUPAC6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1
InChIInChI=1S/C12H14ClN5O2/c1-19-7-3-4-9(20-2)8(5-7)15-12-17-10(6-13)16-11(14)18-12/h3-5H,6H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyLRMITMUUQVAMMW-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.95
Rot. Bonds5

About 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 715055) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID715055
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1
InChIInChI=1S/C12H14ClN5O2/c1-19-7-3-4-9(20-2)8(5-7)15-12-17-10(6-13)16-11(14)18-12/h3-5H,6H2,1-2H3,(H3,14,15,16,17,18)
InChIKeyLRMITMUUQVAMMW-UHFFFAOYSA-N
XLogP1.95
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 715055) is 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1.
What is the InChIKey of 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is LRMITMUUQVAMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-19-7-3-4-9(20-2)8(5-7)15-12-17-10(6-13)16-11(14)18-12/h3-5H,6H2,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 295.73 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-N-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 715055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).