(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid

C19H21N3O3 — CID 167774356

IUPAC(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-c2cnc(N3CCCC(O)C3)nc2)cc1
InChIInChI=1S/C19H21N3O3/c23-17-4-2-10-22(13-17)19-20-11-16(12-21-19)15-8-6-14(7-9-15)3-1-5-18(24)25/h1,3,6-9,11-12,17,23H,2,4-5,10,13H2,(H,24,25)/b3-1+
InChIKeyPBUWBQLLBLEPQH-HNQUOIGGSA-N
MW339.40 g/mol
LogP2.59
Rot. Bonds5

About (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid

(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid (PubChem CID 167774356) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid
PubChem CID167774356
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-c2cnc(N3CCCC(O)C3)nc2)cc1
InChIInChI=1S/C19H21N3O3/c23-17-4-2-10-22(13-17)19-20-11-16(12-21-19)15-8-6-14(7-9-15)3-1-5-18(24)25/h1,3,6-9,11-12,17,23H,2,4-5,10,13H2,(H,24,25)/b3-1+
InChIKeyPBUWBQLLBLEPQH-HNQUOIGGSA-N
XLogP2.59
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(2-aminoethyl)phenyl]pyrimidin-2-yl]piperidin-3-ol
CID 167812769
2-fluoro-5-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]benzoic acid
CID 167853631
1-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]piperidin-3-ol
CID 167796752
2-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]-3-methylphenoxy]acetic acid
CID 167943939
(E)-4-[4-(6-methoxy-3-pyridinyl)phenyl]but-3-enoic acid
CID 19926608
1-[5-[3-[1-hydroxy-2-(methylamino)ethyl]phenyl]pyrimidin-2-yl]piperidin-3-ol
CID 154765649
[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 35456039
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
(3R)-N-(2-methylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085826
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid?
The IUPAC name of (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid (CID 167774356) is (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid is O=C(O)C/C=C/c1ccc(-c2cnc(N3CCCC(O)C3)nc2)cc1.
What is the InChIKey of (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid?
The InChIKey is PBUWBQLLBLEPQH-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17-4-2-10-22(13-17)19-20-11-16(12-21-19)15-8-6-14(7-9-15)3-1-5-18(24)25/h1,3,6-9,11-12,17,23H,2,4-5,10,13H2,(H,24,25)/b3-1+.
What are the key properties of (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid?
(E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(3-hydroxypiperidin-1-yl)pyrimidin-5-yl]phenyl]but-3-enoic acid is sourced from PubChem (CID 167774356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).