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

C17H20N4O2 — CID 113192856

IUPAC4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCC1CCN(c2cc(Nc3ccc(C(=O)O)cc3)ncn2)CC1
InChIInChI=1S/C17H20N4O2/c1-12-6-8-21(9-7-12)16-10-15(18-11-19-16)20-14-4-2-13(3-5-14)17(22)23/h2-5,10-12H,6-9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyWDUDNMPYFGQTMY-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.15
Rot. Bonds4

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

4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192856) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192856
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCC1CCN(c2cc(Nc3ccc(C(=O)O)cc3)ncn2)CC1
InChIInChI=1S/C17H20N4O2/c1-12-6-8-21(9-7-12)16-10-15(18-11-19-16)20-14-4-2-13(3-5-14)17(22)23/h2-5,10-12H,6-9H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyWDUDNMPYFGQTMY-UHFFFAOYSA-N
XLogP3.15
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 113192860
N-(4-ethylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856432
N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856502
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-phenylbenzamide
CID 90545933
4-chloro-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 90545984
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)benzamide
CID 90546033
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
N-(4-acetylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342268

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid (CID 113192856) is 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid is CC1CCN(c2cc(Nc3ccc(C(=O)O)cc3)ncn2)CC1.
What is the InChIKey of 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WDUDNMPYFGQTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12-6-8-21(9-7-12)16-10-15(18-11-19-16)20-14-4-2-13(3-5-14)17(22)23/h2-5,10-12H,6-9H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid?
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).