2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one

C21H22F3N5O2 — CID 168998733

IUPAC2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one
SMILESCOCc1cc(=O)n2nc(N3Cc4cc(C(F)(F)F)cnc4[C@@H](C)C3)c(C)c(C)c2n1
InChIInChI=1S/C21H22F3N5O2/c1-11-8-28(9-14-5-15(21(22,23)24)7-25-18(11)14)20-13(3)12(2)19-26-16(10-31-4)6-17(30)29(19)27-20/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1
InChIKeySXGAHWISERRVCY-NSHDSACASA-N
MW433.43 g/mol
LogP3.39
Rot. Bonds3

About 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one

2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one (PubChem CID 168998733) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one
PubChem CID168998733
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one
SMILESCOCc1cc(=O)n2nc(N3Cc4cc(C(F)(F)F)cnc4[C@@H](C)C3)c(C)c(C)c2n1
InChIInChI=1S/C21H22F3N5O2/c1-11-8-28(9-14-5-15(21(22,23)24)7-25-18(11)14)20-13(3)12(2)19-26-16(10-31-4)6-17(30)29(19)27-20/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1
InChIKeySXGAHWISERRVCY-NSHDSACASA-N
XLogP3.39
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one (CID 168998733) is 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one is COCc1cc(=O)n2nc(N3Cc4cc(C(F)(F)F)cnc4[C@@H](C)C3)c(C)c(C)c2n1.
What is the InChIKey of 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one?
The InChIKey is SXGAHWISERRVCY-NSHDSACASA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-11-8-28(9-14-5-15(21(22,23)24)7-25-18(11)14)20-13(3)12(2)19-26-16(10-31-4)6-17(30)29(19)27-20/h5-7,11H,8-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one?
2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one has a molecular weight of 433.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-8,9-dimethyl-7-[(8S)-8-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 168998733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).