3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

C18H21N5O4 — CID 113193085

IUPAC3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2cc(Nc3cccc(C(=O)O)c3)ncn2)CC1
InChIInChI=1S/C18H21N5O4/c1-2-27-18(26)23-8-6-22(7-9-23)16-11-15(19-12-20-16)21-14-5-3-4-13(10-14)17(24)25/h3-5,10-12H,2,6-9H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyMGWSGXJBHVJFRV-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.20
Rot. Bonds5

About 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193085) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193085
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2cc(Nc3cccc(C(=O)O)c3)ncn2)CC1
InChIInChI=1S/C18H21N5O4/c1-2-27-18(26)23-8-6-22(7-9-23)16-11-15(19-12-20-16)21-14-5-3-4-13(10-14)17(24)25/h3-5,10-12H,2,6-9H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyMGWSGXJBHVJFRV-UHFFFAOYSA-N
XLogP2.20
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
ethyl 4-[6-(3-acetylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352888
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193145
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923
1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113193085) is 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is CCOC(=O)N1CCN(c2cc(Nc3cccc(C(=O)O)c3)ncn2)CC1.
What is the InChIKey of 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MGWSGXJBHVJFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-2-27-18(26)23-8-6-22(7-9-23)16-11-15(19-12-20-16)21-14-5-3-4-13(10-14)17(24)25/h3-5,10-12H,2,6-9H2,1H3,(H,24,25)(H,19,20,21).
What are the key properties of 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).