3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

C18H21N5O4 — CID 113193714

IUPAC3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2nccc(Nc3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C18H21N5O4/c1-2-27-18(26)23-10-8-22(9-11-23)17-19-7-6-15(21-17)20-14-5-3-4-13(12-14)16(24)25/h3-7,12H,2,8-11H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyPMHQUJXKJPOPCI-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.20
Rot. Bonds5

About 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid

3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193714) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193714
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2nccc(Nc3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C18H21N5O4/c1-2-27-18(26)23-10-8-22(9-11-23)17-19-7-6-15(21-17)20-14-5-3-4-13(12-14)16(24)25/h3-7,12H,2,8-11H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyPMHQUJXKJPOPCI-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

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Related Compounds

ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898023
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898032
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193417
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113193714) is 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is CCOC(=O)N1CCN(c2nccc(Nc3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PMHQUJXKJPOPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-2-27-18(26)23-10-8-22(9-11-23)17-19-7-6-15(21-17)20-14-5-3-4-13(12-14)16(24)25/h3-7,12H,2,8-11H2,1H3,(H,24,25)(H,19,20,21).
What are the key properties of 3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
3-[[2-(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-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).