2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid

C15H17N3O3 — CID 127245220

IUPAC2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid
SMILESCN(CCO)Cc1ncc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C15H17N3O3/c1-18(6-7-19)10-14-16-8-11(9-17-14)12-4-2-3-5-13(12)15(20)21/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21)
InChIKeyIUFGNGCEUFKOKY-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.27
Rot. Bonds6

About 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid

2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid (PubChem CID 127245220) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid
PubChem CID127245220
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid
SMILESCN(CCO)Cc1ncc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C15H17N3O3/c1-18(6-7-19)10-14-16-8-11(9-17-14)12-4-2-3-5-13(12)15(20)21/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21)
InChIKeyIUFGNGCEUFKOKY-UHFFFAOYSA-N
XLogP1.27
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-3-carboxylic acid
CID 82187670
2-[[2-hydroxyethyl(methyl)amino]methoxy]benzoic acid
CID 20985961
2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
CID 110097898
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
acetylene;2-phenylbenzoic acid
CID 67726329
5-deuterio-2-phenylbenzoic acid
CID 101387079
2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
CID 174755890
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid
CID 110097432
2-[methyl-[(4-phenylphenyl)methyl]amino]ethanol
CID 60683589
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-(5-fluoro-2-pyridinyl)benzoic acid
CID 131357741

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid (CID 127245220) is 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid is CN(CCO)Cc1ncc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
The InChIKey is IUFGNGCEUFKOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-18(6-7-19)10-14-16-8-11(9-17-14)12-4-2-3-5-13(12)15(20)21/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,21).
What are the key properties of 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 127245220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).