2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid

C13H19N3O4 — CID 166331121

IUPAC2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCCCOC2CCOCC2)n1
InChIInChI=1S/C13H19N3O4/c17-12(18)11-2-6-15-13(16-11)14-5-1-7-20-10-3-8-19-9-4-10/h2,6,10H,1,3-5,7-9H2,(H,17,18)(H,14,15,16)
InChIKeyOYWHWRLPJRAHOX-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.17
Rot. Bonds7

About 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid

2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid (PubChem CID 166331121) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid
PubChem CID166331121
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(NCCCOC2CCOCC2)n1
InChIInChI=1S/C13H19N3O4/c17-12(18)11-2-6-15-13(16-11)14-5-1-7-20-10-3-8-19-9-4-10/h2,6,10H,1,3-5,7-9H2,(H,17,18)(H,14,15,16)
InChIKeyOYWHWRLPJRAHOX-UHFFFAOYSA-N
XLogP1.17
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554394
2-[3-(oxan-4-yloxy)propylcarbamoyl]pyridine-4-carboxylic acid
CID 122055811
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
[2-(2-methoxyethylamino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109299603
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrimidine-4-carboxylic acid
CID 167965167
2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-4-carboxylic acid
CID 107553989
N-[3-(oxan-4-yloxy)propyl]-2-(trifluoromethyl)pyridin-4-amine
CID 122156197
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
4-[3-(oxan-4-yloxy)propylamino]pyridine-3-carboxamide
CID 133454965

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid (CID 166331121) is 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(NCCCOC2CCOCC2)n1.
What is the InChIKey of 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid?
The InChIKey is OYWHWRLPJRAHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-12(18)11-2-6-15-13(16-11)14-5-1-7-20-10-3-8-19-9-4-10/h2,6,10H,1,3-5,7-9H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid?
2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yloxy)propylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 166331121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).