[(4,6-dimethylpyrimidin-2-yl)amino] benzoate

C13H13N3O2 — CID 14045751

IUPAC[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
SMILESCc1cc(C)nc(NOC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N3O2/c1-9-8-10(2)15-13(14-9)16-18-12(17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16)
InChIKeyFGSSJXKGOMLAHF-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.28
Rot. Bonds3

About [(4,6-dimethylpyrimidin-2-yl)amino] benzoate

[(4,6-dimethylpyrimidin-2-yl)amino] benzoate (PubChem CID 14045751) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is [(4,6-dimethylpyrimidin-2-yl)amino] benzoate.

Molecular Properties

Compound Name[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
PubChem CID14045751
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
SMILESCc1cc(C)nc(NOC(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N3O2/c1-9-8-10(2)15-13(14-9)16-18-12(17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16)
InChIKeyFGSSJXKGOMLAHF-UHFFFAOYSA-N
XLogP2.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4,6-dimethylpyrimidin-2-yl)amino] benzoate?
The IUPAC name of [(4,6-dimethylpyrimidin-2-yl)amino] benzoate (CID 14045751) is [(4,6-dimethylpyrimidin-2-yl)amino] benzoate.
What is the SMILES notation for [(4,6-dimethylpyrimidin-2-yl)amino] benzoate?
The canonical SMILES for [(4,6-dimethylpyrimidin-2-yl)amino] benzoate is Cc1cc(C)nc(NOC(=O)c2ccccc2)n1.
What is the InChIKey of [(4,6-dimethylpyrimidin-2-yl)amino] benzoate?
The InChIKey is FGSSJXKGOMLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-8-10(2)15-13(14-9)16-18-12(17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of [(4,6-dimethylpyrimidin-2-yl)amino] benzoate?
[(4,6-dimethylpyrimidin-2-yl)amino] benzoate has a molecular weight of 243.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-dimethylpyrimidin-2-yl)amino] benzoate is sourced from PubChem (CID 14045751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).