4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid

C20H25N5O3 — CID 135109084

IUPAC4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3nccc(N4CCCC(O)C4)n3)CC2)cc1
InChIInChI=1S/C20H25N5O3/c26-17-2-1-9-25(14-17)18-7-8-21-20(22-18)24-12-10-23(11-13-24)16-5-3-15(4-6-16)19(27)28/h3-8,17,26H,1-2,9-14H2,(H,27,28)
InChIKeyPBLGLXPRSVZHIG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.46
Rot. Bonds4

About 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid

4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid (PubChem CID 135109084) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
PubChem CID135109084
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3nccc(N4CCCC(O)C4)n3)CC2)cc1
InChIInChI=1S/C20H25N5O3/c26-17-2-1-9-25(14-17)18-7-8-21-20(22-18)24-12-10-23(11-13-24)16-5-3-15(4-6-16)19(27)28/h3-8,17,26H,1-2,9-14H2,(H,27,28)
InChIKeyPBLGLXPRSVZHIG-UHFFFAOYSA-N
XLogP1.46
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 72912997
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
4-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzamide
CID 146132676
9-hydroxy-3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylic acid
CID 135118225
1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 50982280
(3S)-1-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrimidin-4-yl]piperidin-3-ol
CID 171359732
3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]benzoic acid
CID 77084816
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
2-[4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]piperazin-1-yl]-N-phenylacetamide
CID 95124915
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
1-[4-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888860

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid (CID 135109084) is 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3nccc(N4CCCC(O)C4)n3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
The InChIKey is PBLGLXPRSVZHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-17-2-1-9-25(14-17)18-7-8-21-20(22-18)24-12-10-23(11-13-24)16-5-3-15(4-6-16)19(27)28/h3-8,17,26H,1-2,9-14H2,(H,27,28).
What are the key properties of 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 135109084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).