ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid

C15H23N3O4 — CID 142022526

IUPACethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid
SMILESCC.O=C(O)c1ccc(OCCNC2=NCCCN2)cc1O
InChIInChI=1S/C13H17N3O4.C2H6/c17-11-8-9(2-3-10(11)12(18)19)20-7-6-16-13-14-4-1-5-15-13;1-2/h2-3,8,17H,1,4-7H2,(H,18,19)(H2,14,15,16);1-2H3
InChIKeyJGXLCZVQYKRGPY-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.43
Rot. Bonds5

About ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid

ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid (PubChem CID 142022526) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Nameethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid
PubChem CID142022526
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nameethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid
SMILESCC.O=C(O)c1ccc(OCCNC2=NCCCN2)cc1O
InChIInChI=1S/C13H17N3O4.C2H6/c17-11-8-9(2-3-10(11)12(18)19)20-7-6-16-13-14-4-1-5-15-13;1-2/h2-3,8,17H,1,4-7H2,(H,18,19)(H2,14,15,16);1-2H3
InChIKeyJGXLCZVQYKRGPY-UHFFFAOYSA-N
XLogP1.43
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid (CID 142022526) is ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid is CC.O=C(O)c1ccc(OCCNC2=NCCCN2)cc1O.
What is the InChIKey of ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid?
The InChIKey is JGXLCZVQYKRGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.C2H6/c17-11-8-9(2-3-10(11)12(18)19)20-7-6-16-13-14-4-1-5-15-13;1-2/h2-3,8,17H,1,4-7H2,(H,18,19)(H2,14,15,16);1-2H3.
What are the key properties of ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid?
ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 142022526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).