1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C17H18N4O4 — CID 113192820

IUPAC1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(Nc3ccc4c(c3)OCO4)ncn2)CC1
InChIInChI=1S/C17H18N4O4/c22-17(23)11-3-5-21(6-4-11)16-8-15(18-9-19-16)20-12-1-2-13-14(7-12)25-10-24-13/h1-2,7-9,11H,3-6,10H2,(H,22,23)(H,18,19,20)
InChIKeyUSTYGQTUEMXAQZ-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.25
Rot. Bonds4

About 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192820) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192820
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(Nc3ccc4c(c3)OCO4)ncn2)CC1
InChIInChI=1S/C17H18N4O4/c22-17(23)11-3-5-21(6-4-11)16-8-15(18-9-19-16)20-12-1-2-13-14(7-12)25-10-24-13/h1-2,7-9,11H,3-6,10H2,(H,22,23)(H,18,19,20)
InChIKeyUSTYGQTUEMXAQZ-UHFFFAOYSA-N
XLogP2.25
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
N-(1,3-benzodioxol-5-yl)-6-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112864365
[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342470
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170453
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192758
N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092300
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192820) is 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(Nc3ccc4c(c3)OCO4)ncn2)CC1.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is USTYGQTUEMXAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-17(23)11-3-5-21(6-4-11)16-8-15(18-9-19-16)20-12-1-2-13-14(7-12)25-10-24-13/h1-2,7-9,11H,3-6,10H2,(H,22,23)(H,18,19,20).
What are the key properties of 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).