3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C22H22N2O4 — CID 175864040

IUPAC3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCc1ccnc(-c2ccc(CCO)cc2)n1
InChIInChI=1S/C22H22N2O4/c25-14-12-16-5-7-18(8-6-16)22-23-13-11-19(24-22)15-28-20-4-2-1-3-17(20)9-10-21(26)27/h1-8,11,13,25H,9-10,12,14-15H2,(H,26,27)
InChIKeyTUCPSZTZPVVBMG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.27
Rot. Bonds9

About 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid

3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 175864040) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID175864040
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCc1ccnc(-c2ccc(CCO)cc2)n1
InChIInChI=1S/C22H22N2O4/c25-14-12-16-5-7-18(8-6-16)22-23-13-11-19(24-22)15-28-20-4-2-1-3-17(20)9-10-21(26)27/h1-8,11,13,25H,9-10,12,14-15H2,(H,26,27)
InChIKeyTUCPSZTZPVVBMG-UHFFFAOYSA-N
XLogP3.27
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[2-(3-phosphonooxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 175864078
2-[2-[[2-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 167428797
2-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]phenyl]ethanol
CID 150670696
ethane;methyl 3-[4-[(2-phenylpyrimidin-4-yl)methoxy]phenyl]propanoate
CID 123182715
6-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbohydrazide
CID 107714185
3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanal
CID 175266949
3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid
CID 145005858
2-[2-[[4-(aminomethyl)phenyl]methoxy]phenyl]ethanol
CID 107712248
5-[2-(quinolin-7-ylmethoxy)phenyl]pentanoic acid
CID 139922084
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
2-[2-[(6-hydrazinyl-2-pyridinyl)methoxy]phenyl]ethanol
CID 107714111

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 175864040) is 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCc1ccnc(-c2ccc(CCO)cc2)n1.
What is the InChIKey of 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is TUCPSZTZPVVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-14-12-16-5-7-18(8-6-16)22-23-13-11-19(24-22)15-28-20-4-2-1-3-17(20)9-10-21(26)27/h1-8,11,13,25H,9-10,12,14-15H2,(H,26,27).
What are the key properties of 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[4-(2-hydroxyethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 175864040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).