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

C18H16N6O4 — CID 7614619

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H16N6O4/c1-11-5-7-13(8-6-11)20-18-22-15(21-17(19)23-18)10-28-16(25)12-3-2-4-14(9-12)24(26)27/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyUBRQNQFNUUFDDY-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.77
Rot. Bonds6

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate (PubChem CID 7614619) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
PubChem CID7614619
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H16N6O4/c1-11-5-7-13(8-6-11)20-18-22-15(21-17(19)23-18)10-28-16(25)12-3-2-4-14(9-12)24(26)27/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeyUBRQNQFNUUFDDY-UHFFFAOYSA-N
XLogP2.77
TPSA146.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.77
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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 7631106
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
CID 22108401
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 7593618
methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
CID 26971082
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7602927

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate (CID 7614619) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate?
The InChIKey is UBRQNQFNUUFDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-11-5-7-13(8-6-11)20-18-22-15(21-17(19)23-18)10-28-16(25)12-3-2-4-14(9-12)24(26)27/h2-9H,10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate has a molecular weight of 380.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate is sourced from PubChem (CID 7614619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).