2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid

C19H23N5O4 — CID 113194614

IUPAC2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2nc(C)cc(Nc3ccccc3C(=O)O)n2)CC1
InChIInChI=1S/C19H23N5O4/c1-3-28-19(27)24-10-8-23(9-11-24)18-20-13(2)12-16(22-18)21-15-7-5-4-6-14(15)17(25)26/h4-7,12H,3,8-11H2,1-2H3,(H,25,26)(H,20,21,22)
InChIKeyOALPVIIHHQYKBI-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.51
Rot. Bonds5

About 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid

2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194614) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194614
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCN(c2nc(C)cc(Nc3ccccc3C(=O)O)n2)CC1
InChIInChI=1S/C19H23N5O4/c1-3-28-19(27)24-10-8-23(9-11-24)18-20-13(2)12-16(22-18)21-15-7-5-4-6-14(15)17(25)26/h4-7,12H,3,8-11H2,1-2H3,(H,25,26)(H,20,21,22)
InChIKeyOALPVIIHHQYKBI-UHFFFAOYSA-N
XLogP2.51
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805
ethyl 4-[4-(2-ethyl-6-methylanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 112923376
ethyl 4-[4-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112919741
4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
ethyl 4-[4-(3-methoxypropylamino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 112911739
1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031763
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[4-(2-cyanoanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898062
N-(2-ethoxyphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910272
6-methyl-N-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112922247
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
N-(2-ethylphenyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912314

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194614) is 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid is CCOC(=O)N1CCN(c2nc(C)cc(Nc3ccccc3C(=O)O)n2)CC1.
What is the InChIKey of 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OALPVIIHHQYKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-3-28-19(27)24-10-8-23(9-11-24)18-20-13(2)12-16(22-18)21-15-7-5-4-6-14(15)17(25)26/h4-7,12H,3,8-11H2,1-2H3,(H,25,26)(H,20,21,22).
What are the key properties of 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).