3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide

C22H26N6O2 — CID 44783337

IUPAC3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide
SMILESCC(C)CC(=O)Nc1cnc2ccc(N3CCN(c4ccccc4)CC3)nn2c1=O
InChIInChI=1S/C22H26N6O2/c1-16(2)14-21(29)24-18-15-23-19-8-9-20(25-28(19)22(18)30)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,24,29)
InChIKeyPOJARURDPPKOBV-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds5

About 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide

3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide (PubChem CID 44783337) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide
PubChem CID44783337
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide
SMILESCC(C)CC(=O)Nc1cnc2ccc(N3CCN(c4ccccc4)CC3)nn2c1=O
InChIInChI=1S/C22H26N6O2/c1-16(2)14-21(29)24-18-15-23-19-8-9-20(25-28(19)22(18)30)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,24,29)
InChIKeyPOJARURDPPKOBV-UHFFFAOYSA-N
XLogP2.40
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide (CID 44783337) is 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide is CC(C)CC(=O)Nc1cnc2ccc(N3CCN(c4ccccc4)CC3)nn2c1=O.
What is the InChIKey of 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide?
The InChIKey is POJARURDPPKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16(2)14-21(29)24-18-15-23-19-8-9-20(25-28(19)22(18)30)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H,24,29).
What are the key properties of 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide?
3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide has a molecular weight of 406.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-oxo-7-(4-phenylpiperazin-1-yl)pyrimido[1,2-b]pyridazin-3-yl]butanamide is sourced from PubChem (CID 44783337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).