3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid

C19H19N5O4 — CID 662434

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H19N5O4/c1-4-28-18(27)15-10-20-19(24-12(3)8-11(2)23-24)22-16(15)21-14-7-5-6-13(9-14)17(25)26/h5-10H,4H2,1-3H3,(H,25,26)(H,20,21,22)
InChIKeyFTKJZTQQOQYRET-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.90
Rot. Bonds6

About 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid

3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 662434) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
PubChem CID662434
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H19N5O4/c1-4-28-18(27)15-10-20-19(24-12(3)8-11(2)23-24)22-16(15)21-14-7-5-6-13(9-14)17(25)26/h5-10H,4H2,1-3H3,(H,25,26)(H,20,21,22)
InChIKeyFTKJZTQQOQYRET-UHFFFAOYSA-N
XLogP2.90
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid (CID 662434) is 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is FTKJZTQQOQYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-4-28-18(27)15-10-20-19(24-12(3)8-11(2)23-24)22-16(15)21-14-7-5-6-13(9-14)17(25)26/h5-10H,4H2,1-3H3,(H,25,26)(H,20,21,22).
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid?
3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 381.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 662434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).