3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline

C21H18F3N3OS — CID 1260375

IUPAC3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(COc2nc(-c3cccs3)cc(C(F)(F)F)n2)=N1
InChIInChI=1S/C21H18F3N3OS/c1-20(2)11-13-6-3-4-7-14(13)16(27-20)12-28-19-25-15(17-8-5-9-29-17)10-18(26-19)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKeyVXYYUZLMMNHRMQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.43
Rot. Bonds4

About 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline

3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline (PubChem CID 1260375) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline
PubChem CID1260375
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(COc2nc(-c3cccs3)cc(C(F)(F)F)n2)=N1
InChIInChI=1S/C21H18F3N3OS/c1-20(2)11-13-6-3-4-7-14(13)16(27-20)12-28-19-25-15(17-8-5-9-29-17)10-18(26-19)21(22,23)24/h3-10H,11-12H2,1-2H3
InChIKeyVXYYUZLMMNHRMQ-UHFFFAOYSA-N
XLogP5.43
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline?
The IUPAC name of 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline (CID 1260375) is 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline is CC1(C)Cc2ccccc2C(COc2nc(-c3cccs3)cc(C(F)(F)F)n2)=N1.
What is the InChIKey of 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline?
The InChIKey is VXYYUZLMMNHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-20(2)11-13-6-3-4-7-14(13)16(27-20)12-28-19-25-15(17-8-5-9-29-17)10-18(26-19)21(22,23)24/h3-10H,11-12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline?
3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline has a molecular weight of 417.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-4H-isoquinoline is sourced from PubChem (CID 1260375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).