4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid

C17H21N3O2 — CID 155460711

IUPAC4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCc1nc(C)c(C)c(N(C)C(C)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H21N3O2/c1-10-11(2)18-13(4)19-16(10)20(5)12(3)14-6-8-15(9-7-14)17(21)22/h6-9,12H,1-5H3,(H,21,22)
InChIKeyHCVLWUAHIQXSGS-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.30
Rot. Bonds4

About 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid

4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid (PubChem CID 155460711) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid
PubChem CID155460711
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid
SMILESCc1nc(C)c(C)c(N(C)C(C)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H21N3O2/c1-10-11(2)18-13(4)19-16(10)20(5)12(3)14-6-8-15(9-7-14)17(21)22/h6-9,12H,1-5H3,(H,21,22)
InChIKeyHCVLWUAHIQXSGS-UHFFFAOYSA-N
XLogP3.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid (CID 155460711) is 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid is Cc1nc(C)c(C)c(N(C)C(C)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid?
The InChIKey is HCVLWUAHIQXSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-10-11(2)18-13(4)19-16(10)20(5)12(3)14-6-8-15(9-7-14)17(21)22/h6-9,12H,1-5H3,(H,21,22).
What are the key properties of 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid?
4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).