3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one

C21H22N6O2 — CID 75463327

IUPAC3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)c1C
InChIInChI=1S/C21H22N6O2/c1-14-15(2)24-25-20(28)18(14)21(29)27-12-10-26(11-13-27)17-8-9-22-19(23-17)16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,25,28)
InChIKeyDGYOAJPGJKSAGY-UHFFFAOYSA-N
MW390.45 g/mol
LogP1.81
Rot. Bonds3

About 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one

3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 75463327) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID75463327
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)c1C
InChIInChI=1S/C21H22N6O2/c1-14-15(2)24-25-20(28)18(14)21(29)27-12-10-26(11-13-27)17-8-9-22-19(23-17)16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,25,28)
InChIKeyDGYOAJPGJKSAGY-UHFFFAOYSA-N
XLogP1.81
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one (CID 75463327) is 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one is Cc1n[nH]c(=O)c(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is DGYOAJPGJKSAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-15(2)24-25-20(28)18(14)21(29)27-12-10-26(11-13-27)17-8-9-22-19(23-17)16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,25,28).
What are the key properties of 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 390.45 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 75463327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).