[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate

C14H16N6O4 — CID 41478164

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O4/c1-8-6-9(4-5-10(8)20(22)23)12(21)24-7-11-16-13(15)18-14(17-11)19(2)3/h4-6H,7H2,1-3H3,(H2,15,16,17,18)
InChIKeyFCLPGUYANJFKHR-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.09
Rot. Bonds5

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate (PubChem CID 41478164) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
PubChem CID41478164
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N6O4/c1-8-6-9(4-5-10(8)20(22)23)12(21)24-7-11-16-13(15)18-14(17-11)19(2)3/h4-6H,7H2,1-3H3,(H2,15,16,17,18)
InChIKeyFCLPGUYANJFKHR-UHFFFAOYSA-N
XLogP1.09
TPSA137.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
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

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577269
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-fluoro-2-methylbenzoate
CID 37237945
[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
CID 146513914
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
CID 51485366
3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate
CID 23469143
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
CID 29169259
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42577122
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl furan-2-carboxylate
CID 25316797

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate (CID 41478164) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate?
The InChIKey is FCLPGUYANJFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-8-6-9(4-5-10(8)20(22)23)12(21)24-7-11-16-13(15)18-14(17-11)19(2)3/h4-6H,7H2,1-3H3,(H2,15,16,17,18).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate has a molecular weight of 332.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 41478164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).