(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate

C17H14BrN5O2 — CID 7778523

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
SMILESNc1nc(COC(=O)c2cccc(Br)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14BrN5O2/c18-12-6-4-5-11(9-12)15(24)25-10-14-21-16(19)23-17(22-14)20-13-7-2-1-3-8-13/h1-9H,10H2,(H3,19,20,21,22,23)
InChIKeyHEARAOBJXFNSDT-UHFFFAOYSA-N
MW400.24 g/mol
LogP3.32
Rot. Bonds5

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate (PubChem CID 7778523) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
PubChem CID7778523
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
SMILESNc1nc(COC(=O)c2cccc(Br)c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14BrN5O2/c18-12-6-4-5-11(9-12)15(24)25-10-14-21-16(19)23-17(22-14)20-13-7-2-1-3-8-13/h1-9H,10H2,(H3,19,20,21,22,23)
InChIKeyHEARAOBJXFNSDT-UHFFFAOYSA-N
XLogP3.32
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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 4-ethoxy-3-methoxybenzoate
CID 7778835
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7593799
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
CID 7631106
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
CID 26634453

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate (CID 7778523) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate is Nc1nc(COC(=O)c2cccc(Br)c2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate?
The InChIKey is HEARAOBJXFNSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c18-12-6-4-5-11(9-12)15(24)25-10-14-21-16(19)23-17(22-14)20-13-7-2-1-3-8-13/h1-9H,10H2,(H3,19,20,21,22,23).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate has a molecular weight of 400.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate is sourced from PubChem (CID 7778523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).