4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide

C26H28F2N4O3S — CID 123458397

IUPAC4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(-c2cc(=O)n3c(n2)CC(c2ccc(F)cc2F)C(C)=N3)cc1
InChIInChI=1S/C26H28F2N4O3S/c1-4-12-31(13-5-2)36(34,35)20-9-6-18(7-10-20)24-16-26(33)32-25(29-24)15-22(17(3)30-32)21-11-8-19(27)14-23(21)28/h6-11,14,16,22H,4-5,12-13,15H2,1-3H3
InChIKeyOGPITWOUXVASSU-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.56
Rot. Bonds8

About 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide

4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 123458397) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
PubChem CID123458397
Molecular FormulaC26H28F2N4O3S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(-c2cc(=O)n3c(n2)CC(c2ccc(F)cc2F)C(C)=N3)cc1
InChIInChI=1S/C26H28F2N4O3S/c1-4-12-31(13-5-2)36(34,35)20-9-6-18(7-10-20)24-16-26(33)32-25(29-24)15-22(17(3)30-32)21-11-8-19(27)14-23(21)28/h6-11,14,16,22H,4-5,12-13,15H2,1-3H3
InChIKeyOGPITWOUXVASSU-UHFFFAOYSA-N
XLogP4.56
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-(2,4-difluorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 68088133
4-[3-(2,4-difluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dipropylbenzenesulfonamide
CID 68088168
4-[3-(2,4-difluorophenyl)-2,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dipropylbenzenesulfonamide
CID 68088383
4-[7-methyl-4-oxo-8-[4-(trifluoromethyl)phenyl]pyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 68088538
8-(2,4-Difluorophenyl)-7-methyl-2-[4-(2-propylhexanoylsulfinyl)phenyl]-8,9-dihydropyrimido[1,2-b]pyridazin-4-one
CID 123243582
4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
CID 137047645
N-[(4-fluorophenyl)methyl]-4-methyl-N-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzenesulfonamide
CID 42977245
4-[3-(4-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 171140457
4-[3-(3,4-difluorophenyl)-2-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 171140784

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide (CID 123458397) is 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(-c2cc(=O)n3c(n2)CC(c2ccc(F)cc2F)C(C)=N3)cc1.
What is the InChIKey of 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is OGPITWOUXVASSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-4-12-31(13-5-2)36(34,35)20-9-6-18(7-10-20)24-16-26(33)32-25(29-24)15-22(17(3)30-32)21-11-8-19(27)14-23(21)28/h6-11,14,16,22H,4-5,12-13,15H2,1-3H3.
What are the key properties of 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide?
4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 514.60 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,4-difluorophenyl)-7-methyl-4-oxo-8,9-dihydropyrimido[1,2-b]pyridazin-2-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 123458397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).