2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride

C26H34Cl2N6O4 — CID 2755062

IUPAC2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride
SMILESCl.Cl.O.O.O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H28N6O2.2ClH.2H2O/c33-24-22-11-4-5-12-23(22)25(34)32(21-9-2-1-3-10-21)31(24)16-7-6-15-29-17-19-30(20-18-29)26-27-13-8-14-28-26;;;;/h1-5,8-14H,6-7,15-20H2;2*1H;2*1H2
InChIKeyUDCPGGHDLLPMRA-UHFFFAOYSA-N
MW565.50 g/mol
LogP1.74
Rot. Bonds7

About 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride

2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride (PubChem CID 2755062) has the molecular formula C26H34Cl2N6O4 and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride.

Molecular Properties

Compound Name2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride
PubChem CID2755062
Molecular FormulaC26H34Cl2N6O4
Molecular Weight565.50 g/mol
Exact Mass564.20
IUPAC Name2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride
SMILESCl.Cl.O.O.O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H28N6O2.2ClH.2H2O/c33-24-22-11-4-5-12-23(22)25(34)32(21-9-2-1-3-10-21)31(24)16-7-6-15-29-17-19-30(20-18-29)26-27-13-8-14-28-26;;;;/h1-5,8-14H,6-7,15-20H2;2*1H;2*1H2
InChIKeyUDCPGGHDLLPMRA-UHFFFAOYSA-N
XLogP1.74
TPSA139.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]phthalazine-1,4-dione
CID 7057257
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
CID 2755061
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
1-phenyl-2-(3-piperazin-1-ylpropyl)indazol-3-one
CID 13122080
4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
CID 46545559
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid;hydrochloride
CID 118936218
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
4-oxo-4-[4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phenyl]butanoic acid
CID 14423695

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride?
The IUPAC name of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride (CID 2755062) is 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride.
What is the SMILES notation for 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride?
The canonical SMILES for 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride is Cl.Cl.O.O.O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride?
The InChIKey is UDCPGGHDLLPMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.2ClH.2H2O/c33-24-22-11-4-5-12-23(22)25(34)32(21-9-2-1-3-10-21)31(24)16-7-6-15-29-17-19-30(20-18-29)26-27-13-8-14-28-26;;;;/h1-5,8-14H,6-7,15-20H2;2*1H;2*1H2.
What are the key properties of 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride?
2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride has a molecular weight of 565.50 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]phthalazine-1,4-dione;dihydrate;dihydrochloride is sourced from PubChem (CID 2755062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).