6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C18H18N6O5 — CID 38897966

IUPAC6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(COc2cc([N+](=O)[O-])ccc2OC)n1
InChIInChI=1S/C18H18N6O5/c1-27-13-6-4-3-5-12(13)20-18-22-16(21-17(19)23-18)10-29-15-9-11(24(25)26)7-8-14(15)28-2/h3-9H,10H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyPDAIZFSDYZFIHR-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.70
Rot. Bonds8

About 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 38897966) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID38897966
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(COc2cc([N+](=O)[O-])ccc2OC)n1
InChIInChI=1S/C18H18N6O5/c1-27-13-6-4-3-5-12(13)20-18-22-16(21-17(19)23-18)10-29-15-9-11(24(25)26)7-8-14(15)28-2/h3-9H,10H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyPDAIZFSDYZFIHR-UHFFFAOYSA-N
XLogP2.70
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-chloro-5-nitrophenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 112805991
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 27028101
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-methoxyphenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 17336894
6-[(2-methoxy-5-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 79234208
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 18094962
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 27028087
7-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methoxy]-4-propylchromen-2-one
CID 38916991
2-N-(2-methoxyphenyl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 644453
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7669424

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 38897966) is 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(COc2cc([N+](=O)[O-])ccc2OC)n1.
What is the InChIKey of 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PDAIZFSDYZFIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-27-13-6-4-3-5-12(13)20-18-22-16(21-17(19)23-18)10-29-15-9-11(24(25)26)7-8-14(15)28-2/h3-9H,10H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 398.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 38897966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).