5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid

C17H18BrN3O4 — CID 159927242

IUPAC5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2ncc(Br)c(CCC3CCCO3)n2)ccc1O
InChIInChI=1S/C17H18BrN3O4/c18-13-9-19-17(21-14(13)5-4-11-2-1-7-25-11)20-10-3-6-15(22)12(8-10)16(23)24/h3,6,8-9,11,22H,1-2,4-5,7H2,(H,23,24)(H,19,20,21)
InChIKeyNZEHIDMMCXGMQB-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.50
Rot. Bonds6

About 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid

5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid (PubChem CID 159927242) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
PubChem CID159927242
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Nc2ncc(Br)c(CCC3CCCO3)n2)ccc1O
InChIInChI=1S/C17H18BrN3O4/c18-13-9-19-17(21-14(13)5-4-11-2-1-7-25-11)20-10-3-6-15(22)12(8-10)16(23)24/h3,6,8-9,11,22H,1-2,4-5,7H2,(H,23,24)(H,19,20,21)
InChIKeyNZEHIDMMCXGMQB-UHFFFAOYSA-N
XLogP3.50
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol
CID 158326309
4-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-methylphenol;methane;hydrochloride
CID 158326308
5-bromo-N-(3-fluoro-4-methylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 159841974
5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159816073
5-bromo-N-(3-fluorophenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;hydrochloride
CID 161097410
2-fluoro-4-[[5-fluoro-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]phenol;methane;hydrochloride
CID 157143760
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
2-hydroxy-5-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 60727298
2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 115295879
2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 4973834
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid (CID 159927242) is 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(Nc2ncc(Br)c(CCC3CCCO3)n2)ccc1O.
What is the InChIKey of 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is NZEHIDMMCXGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c18-13-9-19-17(21-14(13)5-4-11-2-1-7-25-11)20-10-3-6-15(22)12(8-10)16(23)24/h3,6,8-9,11,22H,1-2,4-5,7H2,(H,23,24)(H,19,20,21).
What are the key properties of 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid?
5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 408.25 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 159927242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).