2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

C24H22F3N5O2 — CID 168999249

IUPAC2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESCOCc1cc(=O)n2c(n1)C=C(C)C(N1CCc3ncc(-c4cc(F)c(F)cc4F)cc3C1)N2
InChIInChI=1S/C24H22F3N5O2/c1-13-5-22-29-16(12-34-2)7-23(33)32(22)30-24(13)31-4-3-21-15(11-31)6-14(10-28-21)17-8-19(26)20(27)9-18(17)25/h5-10,24,30H,3-4,11-12H2,1-2H3
InChIKeyJPIYWAHYNXMZKU-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.21
Rot. Bonds4

About 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one

2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (PubChem CID 168999249) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
PubChem CID168999249
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one
SMILESCOCc1cc(=O)n2c(n1)C=C(C)C(N1CCc3ncc(-c4cc(F)c(F)cc4F)cc3C1)N2
InChIInChI=1S/C24H22F3N5O2/c1-13-5-22-29-16(12-34-2)7-23(33)32(22)30-24(13)31-4-3-21-15(11-31)6-14(10-28-21)17-8-19(26)20(27)9-18(17)25/h5-10,24,30H,3-4,11-12H2,1-2H3
InChIKeyJPIYWAHYNXMZKU-UHFFFAOYSA-N
XLogP3.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one (CID 168999249) is 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is COCc1cc(=O)n2c(n1)C=C(C)C(N1CCc3ncc(-c4cc(F)c(F)cc4F)cc3C1)N2.
What is the InChIKey of 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
The InChIKey is JPIYWAHYNXMZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-13-5-22-29-16(12-34-2)7-23(33)32(22)30-24(13)31-4-3-21-15(11-31)6-14(10-28-21)17-8-19(26)20(27)9-18(17)25/h5-10,24,30H,3-4,11-12H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one?
2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one has a molecular weight of 469.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-8-methyl-7-[3-(2,4,5-trifluorophenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-6,7-dihydropyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 168999249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).