5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C20H17F3N4O — CID 133450526

IUPAC5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CCN(c1cc(C(F)(F)F)nc(-c3ccncc3)n1)C2
InChIInChI=1S/C20H17F3N4O/c1-28-16-4-2-3-14-12-27(10-7-15(14)16)18-11-17(20(21,22)23)25-19(26-18)13-5-8-24-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3
InChIKeyQZHRXTOHHRBGSL-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.13
Rot. Bonds3

About 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 133450526) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID133450526
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CCN(c1cc(C(F)(F)F)nc(-c3ccncc3)n1)C2
InChIInChI=1S/C20H17F3N4O/c1-28-16-4-2-3-14-12-27(10-7-15(14)16)18-11-17(20(21,22)23)25-19(26-18)13-5-8-24-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3
InChIKeyQZHRXTOHHRBGSL-UHFFFAOYSA-N
XLogP4.13
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 133450526) is 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is COc1cccc2c1CCN(c1cc(C(F)(F)F)nc(-c3ccncc3)n1)C2.
What is the InChIKey of 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QZHRXTOHHRBGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-28-16-4-2-3-14-12-27(10-7-15(14)16)18-11-17(20(21,22)23)25-19(26-18)13-5-8-24-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3.
What are the key properties of 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 386.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133450526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).