2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid

C18H21N3O3 — CID 110116329

IUPAC2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOC(CCc2ccncn2)C1
InChIInChI=1S/C18H21N3O3/c22-18(23)17-4-2-1-3-14(17)11-21-9-10-24-16(12-21)6-5-15-7-8-19-13-20-15/h1-4,7-8,13,16H,5-6,9-12H2,(H,22,23)
InChIKeyDFHOCUYCDMBBSV-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.01
Rot. Bonds6

About 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid

2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 110116329) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid
PubChem CID110116329
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOC(CCc2ccncn2)C1
InChIInChI=1S/C18H21N3O3/c22-18(23)17-4-2-1-3-14(17)11-21-9-10-24-16(12-21)6-5-15-7-8-19-13-20-15/h1-4,7-8,13,16H,5-6,9-12H2,(H,22,23)
InChIKeyDFHOCUYCDMBBSV-UHFFFAOYSA-N
XLogP2.01
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid (CID 110116329) is 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCOC(CCc2ccncn2)C1.
What is the InChIKey of 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is DFHOCUYCDMBBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(23)17-4-2-1-3-14(17)11-21-9-10-24-16(12-21)6-5-15-7-8-19-13-20-15/h1-4,7-8,13,16H,5-6,9-12H2,(H,22,23).
What are the key properties of 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid?
2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 110116329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).