2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid

C18H21N3O4 — CID 167943939

IUPAC2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1-c1cnc(N2CCCC(O)C2)nc1
InChIInChI=1S/C18H21N3O4/c1-12-7-15(25-11-17(23)24)4-5-16(12)13-8-19-18(20-9-13)21-6-2-3-14(22)10-21/h4-5,7-9,14,22H,2-3,6,10-11H2,1H3,(H,23,24)
InChIKeyTYRLILHSAOSSEM-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid

2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid (PubChem CID 167943939) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid
PubChem CID167943939
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1-c1cnc(N2CCCC(O)C2)nc1
InChIInChI=1S/C18H21N3O4/c1-12-7-15(25-11-17(23)24)4-5-16(12)13-8-19-18(20-9-13)21-6-2-3-14(22)10-21/h4-5,7-9,14,22H,2-3,6,10-11H2,1H3,(H,23,24)
InChIKeyTYRLILHSAOSSEM-UHFFFAOYSA-N
XLogP1.88
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid (CID 167943939) is 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1-c1cnc(N2CCCC(O)C2)nc1.
What is the InChIKey of 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid?
The InChIKey is TYRLILHSAOSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-7-15(25-11-17(23)24)4-5-16(12)13-8-19-18(20-9-13)21-6-2-3-14(22)10-21/h4-5,7-9,14,22H,2-3,6,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid?
2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 167943939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).