2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid

C19H23N3O3 — CID 110116447

IUPAC2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
SMILESCc1cc(CCC2CN(Cc3ccccc3C(=O)O)CCO2)ncn1
InChIInChI=1S/C19H23N3O3/c1-14-10-16(21-13-20-14)6-7-17-12-22(8-9-25-17)11-15-4-2-3-5-18(15)19(23)24/h2-5,10,13,17H,6-9,11-12H2,1H3,(H,23,24)
InChIKeyTVKKPKIXFRVUPE-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.32
Rot. Bonds6

About 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid

2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid (PubChem CID 110116447) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
PubChem CID110116447
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
SMILESCc1cc(CCC2CN(Cc3ccccc3C(=O)O)CCO2)ncn1
InChIInChI=1S/C19H23N3O3/c1-14-10-16(21-13-20-14)6-7-17-12-22(8-9-25-17)11-15-4-2-3-5-18(15)19(23)24/h2-5,10,13,17H,6-9,11-12H2,1H3,(H,23,24)
InChIKeyTVKKPKIXFRVUPE-UHFFFAOYSA-N
XLogP2.32
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid (CID 110116447) is 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid is Cc1cc(CCC2CN(Cc3ccccc3C(=O)O)CCO2)ncn1.
What is the InChIKey of 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
The InChIKey is TVKKPKIXFRVUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-10-16(21-13-20-14)6-7-17-12-22(8-9-25-17)11-15-4-2-3-5-18(15)19(23)24/h2-5,10,13,17H,6-9,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 110116447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).