[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate

C18H24N4O3 — CID 51111006

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)C1CC2CCC1C2
InChIInChI=1S/C18H24N4O3/c23-16(12-25-17(24)15-11-13-2-3-14(15)10-13)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1,4-5,13-15H,2-3,6-12H2
InChIKeyRRLWXYIEHSRYFB-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.10
Rot. Bonds4

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 51111006) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID51111006
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)C1CC2CCC1C2
InChIInChI=1S/C18H24N4O3/c23-16(12-25-17(24)15-11-13-2-3-14(15)10-13)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1,4-5,13-15H,2-3,6-12H2
InChIKeyRRLWXYIEHSRYFB-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 98300935
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 2468677
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998185
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11925726
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
N'-(2-bicyclo[2.2.1]heptanylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120739
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926856
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119557
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-(diethylamino)benzoate
CID 9203260

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 51111006) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCC(=O)N1CCN(c2ncccn2)CC1)C1CC2CCC1C2.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RRLWXYIEHSRYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-16(12-25-17(24)15-11-13-2-3-14(15)10-13)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1,4-5,13-15H,2-3,6-12H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 51111006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).