2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one

C20H21FN6O — CID 163356905

IUPAC2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
SMILESCc1nccc(N2CCN(c3ccc(=O)n(Cc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C20H21FN6O/c1-15-22-9-8-18(23-15)25-10-12-26(13-11-25)19-6-7-20(28)27(24-19)14-16-2-4-17(21)5-3-16/h2-9H,10-14H2,1H3
InChIKeyHNMXBOHJESWYIO-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.86
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one

2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 163356905) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID163356905
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
SMILESCc1nccc(N2CCN(c3ccc(=O)n(Cc4ccc(F)cc4)n3)CC2)n1
InChIInChI=1S/C20H21FN6O/c1-15-22-9-8-18(23-15)25-10-12-26(13-11-25)19-6-7-20(28)27(24-19)14-16-2-4-17(21)5-3-16/h2-9H,10-14H2,1H3
InChIKeyHNMXBOHJESWYIO-UHFFFAOYSA-N
XLogP1.86
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one (CID 163356905) is 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one is Cc1nccc(N2CCN(c3ccc(=O)n(Cc4ccc(F)cc4)n3)CC2)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is HNMXBOHJESWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-15-22-9-8-18(23-15)25-10-12-26(13-11-25)19-6-7-20(28)27(24-19)14-16-2-4-17(21)5-3-16/h2-9H,10-14H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one?
2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 380.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 163356905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).