2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine

C24H19F5N2O2 — CID 138468322

IUPAC2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine
SMILESCC1COC(CCc2cnc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)OC1
InChIInChI=1S/C24H19F5N2O2/c1-14-12-32-21(33-13-14)5-2-15-10-30-23(31-11-15)16-3-4-18-17(8-16)9-20(25)19(22(18)26)6-7-24(27,28)29/h3-4,8-11,14,21H,2,5,12-13H2,1H3
InChIKeyMCEHNDOUQVHWQA-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.43
Rot. Bonds4

About 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine

2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine (PubChem CID 138468322) has the molecular formula C24H19F5N2O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine
PubChem CID138468322
Molecular FormulaC24H19F5N2O2
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine
SMILESCC1COC(CCc2cnc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)OC1
InChIInChI=1S/C24H19F5N2O2/c1-14-12-32-21(33-13-14)5-2-15-10-30-23(31-11-15)16-3-4-18-17(8-16)9-20(25)19(22(18)26)6-7-24(27,28)29/h3-4,8-11,14,21H,2,5,12-13H2,1H3
InChIKeyMCEHNDOUQVHWQA-UHFFFAOYSA-N
XLogP5.43
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine?
The IUPAC name of 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine (CID 138468322) is 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine.
What is the SMILES notation for 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine?
The canonical SMILES for 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine is CC1COC(CCc2cnc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)OC1.
What is the InChIKey of 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine?
The InChIKey is MCEHNDOUQVHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O2/c1-14-12-32-21(33-13-14)5-2-15-10-30-23(31-11-15)16-3-4-18-17(8-16)9-20(25)19(22(18)26)6-7-24(27,28)29/h3-4,8-11,14,21H,2,5,12-13H2,1H3.
What are the key properties of 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine?
2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine has a molecular weight of 462.42 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-5-[2-(5-methyl-1,3-dioxan-2-yl)ethyl]pyrimidine is sourced from PubChem (CID 138468322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).