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

C20H25N5O4 — CID 113194298

IUPAC4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C20H25N5O4/c1-3-29-20(28)25-10-8-16(9-11-25)23-19-21-13(2)12-17(24-19)22-15-6-4-14(5-7-15)18(26)27/h4-7,12,16H,3,8-11H2,1-2H3,(H,26,27)(H2,21,22,23,24)
InChIKeySSUSAHZIHRFFJT-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.26
Rot. Bonds6

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

4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194298) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194298
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C20H25N5O4/c1-3-29-20(28)25-10-8-16(9-11-25)23-19-21-13(2)12-17(24-19)22-15-6-4-14(5-7-15)18(26)27/h4-7,12,16H,3,8-11H2,1-2H3,(H,26,27)(H2,21,22,23,24)
InChIKeySSUSAHZIHRFFJT-UHFFFAOYSA-N
XLogP3.26
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194251
ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112923261
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112908519
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112908326
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
ethyl 4-[[2-(cyclopropylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112933135
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897878
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[4-(diethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331937

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194298) is 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid is CCOC(=O)N1CCC(Nc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)CC1.
What is the InChIKey of 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SSUSAHZIHRFFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-29-20(28)25-10-8-16(9-11-25)23-19-21-13(2)12-17(24-19)22-15-6-4-14(5-7-15)18(26)27/h4-7,12,16H,3,8-11H2,1-2H3,(H,26,27)(H2,21,22,23,24).
What are the key properties of 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).