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

C27H23F3N4O4 — CID 123518479

IUPAC9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCNc1cc(COc2cc3n(c(=O)n2)CCc2cc(OC)ccc2-3)ccc1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H23F3N4O4/c1-31-20-12-16(6-9-22(20)38-24-5-3-4-23(32-24)27(28,29)30)15-37-25-14-21-19-8-7-18(36-2)13-17(19)10-11-34(21)26(35)33-25/h3-9,12-14,31H,10-11,15H2,1-2H3
InChIKeyOWYKTTSQBVDWBP-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.30
Rot. Bonds7

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

9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 123518479) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID123518479
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCNc1cc(COc2cc3n(c(=O)n2)CCc2cc(OC)ccc2-3)ccc1Oc1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H23F3N4O4/c1-31-20-12-16(6-9-22(20)38-24-5-3-4-23(32-24)27(28,29)30)15-37-25-14-21-19-8-7-18(36-2)13-17(19)10-11-34(21)26(35)33-25/h3-9,12-14,31H,10-11,15H2,1-2H3
InChIKeyOWYKTTSQBVDWBP-UHFFFAOYSA-N
XLogP5.30
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[2-chloro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 66829234
2-[[5-fluoro-6-(4-fluorophenoxy)-3-pyridinyl]methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 66827049
2-[2-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 66829213
9-methoxy-2-(oxan-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242406
2-[[6-(fluoromethyl)-3-pyridinyl]oxy]-5-[(9-methyl-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]benzonitrile
CID 123557607
2-(2,3-dimethylphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 20896181
9-(2,2-dimethylpropoxy)-2-ethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123547540
2-(4-butoxyphenoxy)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 7093146
2-(2-chloroanilino)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 11221945
9-(2,2-dimethylpropylamino)-2-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123151108
9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162642975
2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617207

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 123518479) is 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CNc1cc(COc2cc3n(c(=O)n2)CCc2cc(OC)ccc2-3)ccc1Oc1cccc(C(F)(F)F)n1.
What is the InChIKey of 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OWYKTTSQBVDWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-31-20-12-16(6-9-22(20)38-24-5-3-4-23(32-24)27(28,29)30)15-37-25-14-21-19-8-7-18(36-2)13-17(19)10-11-34(21)26(35)33-25/h3-9,12-14,31H,10-11,15H2,1-2H3.
What are the key properties of 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 524.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2-[[3-(methylamino)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 123518479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).