3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid

C15H22N4O3 — CID 2815557

IUPAC3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H22N4O3/c1-15(2,11-13(21)22)10-12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5H,6-11H2,1-2H3,(H,21,22)
InChIKeyXTRHXSWVHXVFSR-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.02
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid

3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid (PubChem CID 2815557) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
PubChem CID2815557
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H22N4O3/c1-15(2,11-13(21)22)10-12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5H,6-11H2,1-2H3,(H,21,22)
InChIKeyXTRHXSWVHXVFSR-UHFFFAOYSA-N
XLogP1.02
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Gepirone
CID 55191
Gepirone monohydrochloride
CID 55190
4-Oxo-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butanoic acid
CID 2815239
delta-Oxo-4-(2-pyrimidinyl)-1-piperazinepentanoic acid
CID 2815238
1-(Pyrimidin-2-yl)piperidine-3-carboxylic acid
CID 4736951
5-[[6-(4-Methylpiperazin-1-yl)pyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 145993887
2-Acetyl-8-(2-pyrimidinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72890690
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}acetic acid
CID 90487992
2-(Oxan-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110855038
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
(4-ethylpiperazin-1-yl)-[(3R)-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]methanone
CID 164630905
2-(1-Pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid (CID 2815557) is 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid?
The InChIKey is XTRHXSWVHXVFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-15(2,11-13(21)22)10-12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5H,6-11H2,1-2H3,(H,21,22).
What are the key properties of 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid?
3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid has a molecular weight of 306.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 2815557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).