[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate

C16H15IN6O2 — CID 90276769

IUPAC[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate
SMILESCc1ncc(Cn2nnc(COC(=O)c3ccccc3)c2I)c(N)n1
InChIInChI=1S/C16H15IN6O2/c1-10-19-7-12(15(18)20-10)8-23-14(17)13(21-22-23)9-25-16(24)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,18,19,20)
InChIKeySQGBWBNNKLHLJH-UHFFFAOYSA-N
MW450.24 g/mol
LogP1.97
Rot. Bonds5

About [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate

[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate (PubChem CID 90276769) has the molecular formula C16H15IN6O2 and a molecular weight of 450.24 g/mol. Its IUPAC name is [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate
PubChem CID90276769
Molecular FormulaC16H15IN6O2
Molecular Weight450.24 g/mol
Exact Mass450.03
IUPAC Name[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate
SMILESCc1ncc(Cn2nnc(COC(=O)c3ccccc3)c2I)c(N)n1
InChIInChI=1S/C16H15IN6O2/c1-10-19-7-12(15(18)20-10)8-23-14(17)13(21-22-23)9-25-16(24)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,18,19,20)
InChIKeySQGBWBNNKLHLJH-UHFFFAOYSA-N
XLogP1.97
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate?
The IUPAC name of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate (CID 90276769) is [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate.
What is the SMILES notation for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate?
The canonical SMILES for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate is Cc1ncc(Cn2nnc(COC(=O)c3ccccc3)c2I)c(N)n1.
What is the InChIKey of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate?
The InChIKey is SQGBWBNNKLHLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN6O2/c1-10-19-7-12(15(18)20-10)8-23-14(17)13(21-22-23)9-25-16(24)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,18,19,20).
What are the key properties of [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate?
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate has a molecular weight of 450.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-iodotriazol-4-yl]methyl benzoate is sourced from PubChem (CID 90276769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).