3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid

C19H23N3O3 — CID 124998880

IUPAC3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
SMILESCc1cc(CC[C@H]2CN(Cc3cccc(C(=O)O)c3)CCO2)ncn1
InChIInChI=1S/C19H23N3O3/c1-14-9-17(21-13-20-14)5-6-18-12-22(7-8-25-18)11-15-3-2-4-16(10-15)19(23)24/h2-4,9-10,13,18H,5-8,11-12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyRLAAACWYNXQEFT-SFHVURJKSA-N
MW341.41 g/mol
LogP2.32
Rot. Bonds6

About 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid

3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid (PubChem CID 124998880) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
PubChem CID124998880
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
SMILESCc1cc(CC[C@H]2CN(Cc3cccc(C(=O)O)c3)CCO2)ncn1
InChIInChI=1S/C19H23N3O3/c1-14-9-17(21-13-20-14)5-6-18-12-22(7-8-25-18)11-15-3-2-4-16(10-15)19(23)24/h2-4,9-10,13,18H,5-8,11-12H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyRLAAACWYNXQEFT-SFHVURJKSA-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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Related Compounds

3-[[2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110113863
3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 154906261
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 159774736
(2R)-2-[2-(6-methylpyrimidin-4-yl)ethyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]morpholine
CID 125025991
[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]-pyridazin-4-ylmethanone
CID 124996201
[4-(methoxymethyl)phenyl]-[(2R)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methanone
CID 125002887
2-(2-methylphenyl)-1-[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]ethanone
CID 124969498
1-[(2R)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 125019079
4-(benzenesulfonyl)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholine
CID 110116467
2-methyl-1-[2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]prop-2-en-1-one
CID 175656276
3-[(6-methylpyrimidin-4-yl)methyl]benzoic acid
CID 174477949

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid (CID 124998880) is 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid is Cc1cc(CC[C@H]2CN(Cc3cccc(C(=O)O)c3)CCO2)ncn1.
What is the InChIKey of 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
The InChIKey is RLAAACWYNXQEFT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-9-17(21-13-20-14)5-6-18-12-22(7-8-25-18)11-15-3-2-4-16(10-15)19(23)24/h2-4,9-10,13,18H,5-8,11-12H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid?
3-[[(2S)-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 3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 124998880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).