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

C18H16N6O5 — CID 26971082

IUPACmethyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2nc(N)nc(Nc3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-28-16(25)11-7-8-14(13(9-11)24(26)27)29-10-15-21-17(19)23-18(22-15)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeySFLCAHCYSBRXPX-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.47
Rot. Bonds7

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

methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate (PubChem CID 26971082) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
PubChem CID26971082
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Namemethyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCc2nc(N)nc(Nc3ccccc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-28-16(25)11-7-8-14(13(9-11)24(26)27)29-10-15-21-17(19)23-18(22-15)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,19,20,21,22,23)
InChIKeySFLCAHCYSBRXPX-UHFFFAOYSA-N
XLogP2.47
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.47
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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 7593618
methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 71848319
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 55374668
6-[(2-methoxy-5-nitrophenoxy)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 38897966

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate (CID 26971082) is methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCc2nc(N)nc(Nc3ccccc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate?
The InChIKey is SFLCAHCYSBRXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-28-16(25)11-7-8-14(13(9-11)24(26)27)29-10-15-21-17(19)23-18(22-15)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate?
methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate has a molecular weight of 396.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methoxy]-3-nitrobenzoate is sourced from PubChem (CID 26971082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).