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

C21H20N6O6 — CID 146513914

IUPAC[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
SMILESCC(=O)OCN(c1ccc(C)cc1)c1nc(N)nc(COC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H20N6O6/c1-13-3-7-16(8-4-13)26(12-33-14(2)28)21-24-18(23-20(22)25-21)11-32-19(29)15-5-9-17(10-6-15)27(30)31/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyMXVYUDUPWIIUND-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.69
Rot. Bonds8

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

[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate (PubChem CID 146513914) has the molecular formula C21H20N6O6 and a molecular weight of 452.43 g/mol. Its IUPAC name is [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
PubChem CID146513914
Molecular FormulaC21H20N6O6
Molecular Weight452.43 g/mol
Exact Mass452.14
IUPAC Name[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate
SMILESCC(=O)OCN(c1ccc(C)cc1)c1nc(N)nc(COC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H20N6O6/c1-13-3-7-16(8-4-13)26(12-33-14(2)28)21-24-18(23-20(22)25-21)11-32-19(29)15-5-9-17(10-6-15)27(30)31/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyMXVYUDUPWIIUND-UHFFFAOYSA-N
XLogP2.69
TPSA163.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-methylbenzoate
CID 157184503
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methyl-4-nitrobenzoate
CID 41478164
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
CID 21213702
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560

Frequently Asked Questions

What is the IUPAC name of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate (CID 146513914) is [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate is CC(=O)OCN(c1ccc(C)cc1)c1nc(N)nc(COC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
The InChIKey is MXVYUDUPWIIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O6/c1-13-3-7-16(8-4-13)26(12-33-14(2)28)21-24-18(23-20(22)25-21)11-32-19(29)15-5-9-17(10-6-15)27(30)31/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate?
[4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate has a molecular weight of 452.43 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(acetyloxymethyl)-4-methylanilino]-6-amino-1,3,5-triazin-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 146513914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).