2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C26H19ClF3N3O4 — CID 66829234

About 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 66829234) has the molecular formula C26H19ClF3N3O4 and a molecular weight of 529.90 g/mol. Its IUPAC name is 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 66829234
• Molecular Formula: C26H19ClF3N3O4
• Molecular Weight: 529.90 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: COc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2Cl)nc1=O
• InChI: InChI=1S/C26H19ClF3N3O4/c1-35-17-4-6-20-15(10-17)8-9-33-22(20)12-24(32-25(33)34)36-14-16-2-3-18(11-21(16)27)37-19-5-7-23(31-13-19)26(28,29)30/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: WBIVBAPHPMEJJY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.90
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 66829234) is 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(C(F)(F)F)nc3)cc2Cl)nc1=O.

What is the InChIKey of 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is WBIVBAPHPMEJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O4/c1-35-17-4-6-20-15(10-17)8-9-33-22(20)12-24(32-25(33)34)36-14-16-2-3-18(11-21(16)27)37-19-5-7-23(31-13-19)26(28,29)30/h2-7,10-13H,8-9,14H2,1H3.

What are the key properties of 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 529.90 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 66829234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).