2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one

C23H28N6O2 — CID 7928690

IUPAC2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
SMILESCCCCCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H28N6O2/c1-2-3-4-7-13-29-21(30)19-10-6-5-9-18(19)20(26-29)22(31)27-14-16-28(17-15-27)23-24-11-8-12-25-23/h5-6,8-12H,2-4,7,13-17H2,1H3
InChIKeyAFYNHGKLJDFXQU-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.73
Rot. Bonds7

About 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one

2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one (PubChem CID 7928690) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one.

Molecular Properties

Compound Name2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
PubChem CID7928690
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
SMILESCCCCCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H28N6O2/c1-2-3-4-7-13-29-21(30)19-10-6-5-9-18(19)20(26-29)22(31)27-14-16-28(17-15-27)23-24-11-8-12-25-23/h5-6,8-12H,2-4,7,13-17H2,1H3
InChIKeyAFYNHGKLJDFXQU-UHFFFAOYSA-N
XLogP2.73
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
2-[4-(3-butyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 99164422
4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
CID 46545559
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one?
The IUPAC name of 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one (CID 7928690) is 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one.
What is the SMILES notation for 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one?
The canonical SMILES for 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one is CCCCCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2c1=O.
What is the InChIKey of 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one?
The InChIKey is AFYNHGKLJDFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-2-3-4-7-13-29-21(30)19-10-6-5-9-18(19)20(26-29)22(31)27-14-16-28(17-15-27)23-24-11-8-12-25-23/h5-6,8-12H,2-4,7,13-17H2,1H3.
What are the key properties of 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one?
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one has a molecular weight of 420.52 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one is sourced from PubChem (CID 7928690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).