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

C11H10IN5O2 — CID 8601845

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
SMILESNc1nc(N)nc(COC(=O)c2ccccc2I)n1
InChIInChI=1S/C11H10IN5O2/c12-7-4-2-1-3-6(7)9(18)19-5-8-15-10(13)17-11(14)16-8/h1-4H,5H2,(H4,13,14,15,16,17)
InChIKeyOJVASHHIGNZADS-UHFFFAOYSA-N
MW371.14 g/mol
LogP1.00
Rot. Bonds3

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

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate (PubChem CID 8601845) has the molecular formula C11H10IN5O2 and a molecular weight of 371.14 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
PubChem CID8601845
Molecular FormulaC11H10IN5O2
Molecular Weight371.14 g/mol
Exact Mass370.99
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
SMILESNc1nc(N)nc(COC(=O)c2ccccc2I)n1
InChIInChI=1S/C11H10IN5O2/c12-7-4-2-1-3-6(7)9(18)19-5-8-15-10(13)17-11(14)16-8/h1-4H,5H2,(H4,13,14,15,16,17)
InChIKeyOJVASHHIGNZADS-UHFFFAOYSA-N
XLogP1.00
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 51.00
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-iodobenzoate
CID 46821928
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 8835489
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
(3,4-dichlorophenyl)methyl 2-iodobenzoate
CID 9291865
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
(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-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 154794211
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
CID 9416576
(3-ethoxy-3-oxopropyl) 2-iodobenzoate
CID 119090059

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate (CID 8601845) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate is Nc1nc(N)nc(COC(=O)c2ccccc2I)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
The InChIKey is OJVASHHIGNZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN5O2/c12-7-4-2-1-3-6(7)9(18)19-5-8-15-10(13)17-11(14)16-8/h1-4H,5H2,(H4,13,14,15,16,17).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate has a molecular weight of 371.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate is sourced from PubChem (CID 8601845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).