6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C16H13ClF3N3O2 — CID 169225803

IUPAC6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2ccnc(Cl)n2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C16H13ClF3N3O2/c1-25-12-7-10(11-2-4-21-15(17)22-11)6-9-3-5-23(8-16(18,19)20)14(24)13(9)12/h2,4,6-7H,3,5,8H2,1H3
InChIKeyCVTMQSIQXLKYJC-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.37
Rot. Bonds3

About 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 169225803) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID169225803
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(-c2ccnc(Cl)n2)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C16H13ClF3N3O2/c1-25-12-7-10(11-2-4-21-15(17)22-11)6-9-3-5-23(8-16(18,19)20)14(24)13(9)12/h2,4,6-7H,3,5,8H2,1H3
InChIKeyCVTMQSIQXLKYJC-UHFFFAOYSA-N
XLogP3.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 169225803) is 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(-c2ccnc(Cl)n2)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CVTMQSIQXLKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c1-25-12-7-10(11-2-4-21-15(17)22-11)6-9-3-5-23(8-16(18,19)20)14(24)13(9)12/h2,4,6-7H,3,5,8H2,1H3.
What are the key properties of 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 371.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 169225803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).