4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid

C19H18N6O4 — CID 16611070

IUPAC4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C19H18N6O4/c26-15(23-8-10-24(11-9-23)19-20-6-3-7-21-19)12-25-17(27)14-5-2-1-4-13(14)16(22-25)18(28)29/h1-7H,8-12H2,(H,28,29)
InChIKeyLLMKRGRDWIXFBH-UHFFFAOYSA-N
MW394.39 g/mol
LogP0.23
Rot. Bonds4

About 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid

4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid (PubChem CID 16611070) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
PubChem CID16611070
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C19H18N6O4/c26-15(23-8-10-24(11-9-23)19-20-6-3-7-21-19)12-25-17(27)14-5-2-1-4-13(14)16(22-25)18(28)29/h1-7H,8-12H2,(H,28,29)
InChIKeyLLMKRGRDWIXFBH-UHFFFAOYSA-N
XLogP0.23
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2347297
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611205
3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazine-1-carboxylate
CID 2376076
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
8-methyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 27872511
2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 35375171

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid (CID 16611070) is 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid is O=C(O)c1nn(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid?
The InChIKey is LLMKRGRDWIXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c26-15(23-8-10-24(11-9-23)19-20-6-3-7-21-19)12-25-17(27)14-5-2-1-4-13(14)16(22-25)18(28)29/h1-7H,8-12H2,(H,28,29).
What are the key properties of 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid?
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid has a molecular weight of 394.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 16611070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).