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

C12H14ClN5O — CID 932657

IUPAC6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIInChI=1S/C12H14ClN5O/c1-2-19-9-5-3-8(4-6-9)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)
InChIKeyGQUQMAJNMRIGRM-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.33
Rot. Bonds5

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

6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 932657) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID932657
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIInChI=1S/C12H14ClN5O/c1-2-19-9-5-3-8(4-6-9)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)
InChIKeyGQUQMAJNMRIGRM-UHFFFAOYSA-N
XLogP2.33
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-N2-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 715055
6-(Chloromethyl)-N2-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 931904
6-(chloromethyl)-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 937086
6-chloro-N,N'-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
N-(4-Methoxy-phenyl)-6-morpholin-4-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 651619
6-(4-Methoxy-phenoxymethyl)-N-phenyl-[1,3,5]triazine-2,4-diamine
CID 937121
6-{[cyclohexyl(methyl)amino]methyl}-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1088062
N-(4,6-Dimethyl-pyrimidin-2-yl)-N'-[4-(3-methyl-butoxy)-phenyl]-guanidine
CID 9595080
N-(4-ethoxyphenyl)-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3,5-triazine-2,4-diamine
CID 1971778
2-[4-Amino-6-(4-methoxy-phenylamino)-[1,3,5]triazin-2-ylmethylsulfanyl]-ethanol
CID 2009411
2-[4-Chloro-6-(4-ethoxy-phenylamino)-[1,3,5]triazin-2-ylamino]-ethanol
CID 3132067
N-Allyl-6-chloro-N'-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CID 3146887

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 932657) is 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine is CCOc1ccc(Nc2nc(N)nc(CCl)n2)cc1.
What is the InChIKey of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GQUQMAJNMRIGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-2-19-9-5-3-8(4-6-9)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-(chloromethyl)-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 279.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 932657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).