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

C15H17N3O2 — CID 734458

IUPACethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C15H17N3O2/c1-4-20-14(19)12-5-7-13(8-6-12)18-15-16-10(2)9-11(3)17-15/h5-9H,4H2,1-3H3,(H,16,17,18)
InChIKeyRUWJAIRJBKNFSU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.01
Rot. Bonds4

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

ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate (PubChem CID 734458) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
PubChem CID734458
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C15H17N3O2/c1-4-20-14(19)12-5-7-13(8-6-12)18-15-16-10(2)9-11(3)17-15/h5-9H,4H2,1-3H3,(H,16,17,18)
InChIKeyRUWJAIRJBKNFSU-UHFFFAOYSA-N
XLogP3.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate (CID 734458) is ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
The InChIKey is RUWJAIRJBKNFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-4-20-14(19)12-5-7-13(8-6-12)18-15-16-10(2)9-11(3)17-15/h5-9H,4H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate?
ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 734458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).