1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H20N4O3 — CID 113192798

IUPAC1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(Nc2cc(N3CCC(C(=O)O)CC3)ncn2)c1
InChIInChI=1S/C18H20N4O3/c1-12(23)14-3-2-4-15(9-14)21-16-10-17(20-11-19-16)22-7-5-13(6-8-22)18(24)25/h2-4,9-11,13H,5-8H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyWBTIMCGAJZMZKA-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.72
Rot. Bonds5

About 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192798) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192798
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(=O)c1cccc(Nc2cc(N3CCC(C(=O)O)CC3)ncn2)c1
InChIInChI=1S/C18H20N4O3/c1-12(23)14-3-2-4-15(9-14)21-16-10-17(20-11-19-16)22-7-5-13(6-8-22)18(24)25/h2-4,9-11,13H,5-8H2,1H3,(H,24,25)(H,19,20,21)
InChIKeyWBTIMCGAJZMZKA-UHFFFAOYSA-N
XLogP2.72
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864298
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192822
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192758
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112862728

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192798) is 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is CC(=O)c1cccc(Nc2cc(N3CCC(C(=O)O)CC3)ncn2)c1.
What is the InChIKey of 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is WBTIMCGAJZMZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(23)14-3-2-4-15(9-14)21-16-10-17(20-11-19-16)22-7-5-13(6-8-22)18(24)25/h2-4,9-11,13H,5-8H2,1H3,(H,24,25)(H,19,20,21).
What are the key properties of 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).