6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C19H20ClN7O3 — CID 112805991

IUPAC6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C19H20ClN7O3/c1-26(10-12-9-13(27(28)29)7-8-14(12)20)11-17-23-18(21)25-19(24-17)22-15-5-3-4-6-16(15)30-2/h3-9H,10-11H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyWKPJQMLJJSYQBN-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.40
Rot. Bonds8

About 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 112805991) has the molecular formula C19H20ClN7O3 and a molecular weight of 429.87 g/mol. Its IUPAC name is 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID112805991
Molecular FormulaC19H20ClN7O3
Molecular Weight429.87 g/mol
Exact Mass429.13
IUPAC Name6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C19H20ClN7O3/c1-26(10-12-9-13(27(28)29)7-8-14(12)20)11-17-23-18(21)25-19(24-17)22-15-5-3-4-6-16(15)30-2/h3-9H,10-11H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyWKPJQMLJJSYQBN-UHFFFAOYSA-N
XLogP3.40
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 18094962
6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 38897966
6-[[(4-ethylphenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 26300445
2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 26434861
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 27028101
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
2-N-(4-fluorophenyl)-6-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 26300352
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
6-[2-(2-chlorophenoxy)ethylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 24512371
N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 27245257
6-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 17489842

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 112805991) is 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WKPJQMLJJSYQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O3/c1-26(10-12-9-13(27(28)29)7-8-14(12)20)11-17-23-18(21)25-19(24-17)22-15-5-3-4-6-16(15)30-2/h3-9H,10-11H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 429.87 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112805991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).