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

C17H14IN5O2 — CID 46821928

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
SMILESNc1nc(COC(=O)c2ccccc2I)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14IN5O2/c18-13-9-5-4-8-12(13)15(24)25-10-14-21-16(19)23-17(22-14)20-11-6-2-1-3-7-11/h1-9H,10H2,(H3,19,20,21,22,23)
InChIKeyVSHPOCCDZJLNGM-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.16
Rot. Bonds5

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate (PubChem CID 46821928) has the molecular formula C17H14IN5O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
PubChem CID46821928
Molecular FormulaC17H14IN5O2
Molecular Weight447.24 g/mol
Exact Mass447.02
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
SMILESNc1nc(COC(=O)c2ccccc2I)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H14IN5O2/c18-13-9-5-4-8-12(13)15(24)25-10-14-21-16(19)23-17(22-14)20-11-6-2-1-3-7-11/h1-9H,10H2,(H3,19,20,21,22,23)
InChIKeyVSHPOCCDZJLNGM-UHFFFAOYSA-N
XLogP3.16
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl naphthalene-1-carboxylate
CID 7593681
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 8601845
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 5-chloro-2-nitrobenzoate
CID 7593618
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 26060079
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate (CID 46821928) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate is Nc1nc(COC(=O)c2ccccc2I)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
The InChIKey is VSHPOCCDZJLNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN5O2/c18-13-9-5-4-8-12(13)15(24)25-10-14-21-16(19)23-17(22-14)20-11-6-2-1-3-7-11/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 2-iodobenzoate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate has a molecular weight of 447.24 g/mol, XLogP of 3.16, 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 2-iodobenzoate is sourced from PubChem (CID 46821928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).