3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

C19H21N3O6 — CID 58180402

IUPAC3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-16-9-20-17(21-10-16)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25)/t12-/m0/s1
InChIKeyXVVNKHGWWWGMKJ-LBPRGKRZSA-N
MW387.39 g/mol
LogP2.23
Rot. Bonds8

About 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (PubChem CID 58180402) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
PubChem CID58180402
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-16-9-20-17(21-10-16)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25)/t12-/m0/s1
InChIKeyXVVNKHGWWWGMKJ-LBPRGKRZSA-N
XLogP2.23
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]benzoic acid
CID 73317510
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67109186
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 143391741
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
CID 59346910
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
CID 16740055
3-[[6-[1-(azetidin-1-yl)ethenyl]-3-pyridinyl]oxy]-5-propan-2-yloxybenzoic acid
CID 163632565
potassium;hydride;3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 173004850
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 141247681

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (CID 58180402) is 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)nc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The InChIKey is XVVNKHGWWWGMKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-16-9-20-17(21-10-16)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25)/t12-/m0/s1.
What are the key properties of 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid has a molecular weight of 387.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 58180402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).