2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid

C19H23N3O4 — CID 70783452

IUPAC2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CCC(CO)CC3)n2)cc1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-5-8-20-19(21-16)22-9-6-13(12-23)7-10-22/h3-5,8,11,13,23H,2,6-7,9-10,12H2,1H3,(H,24,25)
InChIKeyZCNYONMZYBCGRY-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.45
Rot. Bonds6

About 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 70783452) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
PubChem CID70783452
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CCC(CO)CC3)n2)cc1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-5-8-20-19(21-16)22-9-6-13(12-23)7-10-22/h3-5,8,11,13,23H,2,6-7,9-10,12H2,1H3,(H,24,25)
InChIKeyZCNYONMZYBCGRY-UHFFFAOYSA-N
XLogP2.45
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 95882535
5-[2-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 133116488
2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 69083843
2-ethoxy-5-[2-[[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]amino]pyrimidin-4-yl]benzoic acid
CID 70718150
2-ethoxy-5-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]benzoic acid
CID 70719533
2-ethoxy-5-(2-methyl-1,3-thiazol-4-yl)benzoic acid
CID 97035954
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl] acetate
CID 91343706
[(1R)-1-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]ethyl]carbamic acid
CID 69082107
[1-[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]piperidin-3-yl]methanol
CID 68727972
[1-[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]piperidin-3-yl]methanol
CID 68727587
(2-amino-2-oxoethyl) 3-[1-(4-phenylpyrimidin-2-yl)piperidin-4-yl]propanoate
CID 58032701
[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methanol
CID 25217111

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid (CID 70783452) is 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(N3CCC(CO)CC3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is ZCNYONMZYBCGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-26-17-4-3-14(11-15(17)18(24)25)16-5-8-20-19(21-16)22-9-6-13(12-23)7-10-22/h3-5,8,11,13,23H,2,6-7,9-10,12H2,1H3,(H,24,25).
What are the key properties of 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 70783452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).