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

C17H21N3O2 — CID 1188134

IUPAC2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
SMILESCc1cc(C)nc(Nc2ccc(C(=O)OCC(C)C)cc2)n1
InChIInChI=1S/C17H21N3O2/c1-11(2)10-22-16(21)14-5-7-15(8-6-14)20-17-18-12(3)9-13(4)19-17/h5-9,11H,10H2,1-4H3,(H,18,19,20)
InChIKeyMUFBJJSPDWEMAY-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.65
Rot. Bonds5

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

2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate (PubChem CID 1188134) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
PubChem CID1188134
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
SMILESCc1cc(C)nc(Nc2ccc(C(=O)OCC(C)C)cc2)n1
InChIInChI=1S/C17H21N3O2/c1-11(2)10-22-16(21)14-5-7-15(8-6-14)20-17-18-12(3)9-13(4)19-17/h5-9,11H,10H2,1-4H3,(H,18,19,20)
InChIKeyMUFBJJSPDWEMAY-UHFFFAOYSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate (CID 1188134) is 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate is Cc1cc(C)nc(Nc2ccc(C(=O)OCC(C)C)cc2)n1.
What is the InChIKey of 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The InChIKey is MUFBJJSPDWEMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)10-22-16(21)14-5-7-15(8-6-14)20-17-18-12(3)9-13(4)19-17/h5-9,11H,10H2,1-4H3,(H,18,19,20).
What are the key properties of 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 1188134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).