5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

C27H19F3N4O4 — CID 66825551

IUPAC5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(C(F)(F)F)nc3)c(C#N)c2)nc1=O
InChIInChI=1S/C27H19F3N4O4/c1-36-19-3-5-21-17(11-19)8-9-34-22(21)12-25(33-26(34)35)37-15-16-2-6-23(18(10-16)13-31)38-20-4-7-24(32-14-20)27(28,29)30/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyGKSYRYSYHVYMSY-UHFFFAOYSA-N
MW520.47 g/mol
LogP5.13
Rot. Bonds6

About 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile

5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (PubChem CID 66825551) has the molecular formula C27H19F3N4O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
PubChem CID66825551
Molecular FormulaC27H19F3N4O4
Molecular Weight520.47 g/mol
Exact Mass520.14
IUPAC Name5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
SMILESCOc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(C(F)(F)F)nc3)c(C#N)c2)nc1=O
InChIInChI=1S/C27H19F3N4O4/c1-36-19-3-5-21-17(11-19)8-9-34-22(21)12-25(33-26(34)35)37-15-16-2-6-23(18(10-16)13-31)38-20-4-7-24(32-14-20)27(28,29)30/h2-7,10-12,14H,8-9,15H2,1H3
InChIKeyGKSYRYSYHVYMSY-UHFFFAOYSA-N
XLogP5.13
TPSA99.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The IUPAC name of 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile (CID 66825551) is 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is COc1ccc2c(c1)CCn1c-2cc(OCc2ccc(Oc3ccc(C(F)(F)F)nc3)c(C#N)c2)nc1=O.
What is the InChIKey of 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
The InChIKey is GKSYRYSYHVYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O4/c1-36-19-3-5-21-17(11-19)8-9-34-22(21)12-25(33-26(34)35)37-15-16-2-6-23(18(10-16)13-31)38-20-4-7-24(32-14-20)27(28,29)30/h2-7,10-12,14H,8-9,15H2,1H3.
What are the key properties of 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile?
5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile has a molecular weight of 520.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-2-yl)oxymethyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 66825551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).