3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione

C18H18N6O3 — CID 40711327

IUPAC3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H18N6O3/c25-15(22-8-10-23(11-9-22)18-19-6-3-7-20-18)12-24-17(27)14-5-2-1-4-13(14)16(26)21-24/h1-7H,8-12H2,(H,21,26)
InChIKeyXYKQXCUNNFQBQP-UHFFFAOYSA-N
MW366.38 g/mol
LogP-0.17
Rot. Bonds3

About 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione

3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione (PubChem CID 40711327) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
PubChem CID40711327
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H18N6O3/c25-15(22-8-10-23(11-9-22)18-19-6-3-7-20-18)12-24-17(27)14-5-2-1-4-13(14)16(26)21-24/h1-7H,8-12H2,(H,21,26)
InChIKeyXYKQXCUNNFQBQP-UHFFFAOYSA-N
XLogP-0.17
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 27745227
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 25102422
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 39259082
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 24981246
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
8-methyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 27872511

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione (CID 40711327) is 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione?
The InChIKey is XYKQXCUNNFQBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c25-15(22-8-10-23(11-9-22)18-19-6-3-7-20-18)12-24-17(27)14-5-2-1-4-13(14)16(26)21-24/h1-7H,8-12H2,(H,21,26).
What are the key properties of 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione?
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione has a molecular weight of 366.38 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 40711327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).