5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine

C27H25F3N2 — CID 174609533

IUPAC5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine
SMILESCc1ccc2c(c1)=CC(CCc1cnc(C(F)(F)F)nc1)c1c3c(ccc1=2)=CC(C)CC3
InChIInChI=1S/C27H25F3N2/c1-16-4-9-23-19(11-16)7-10-24-22-8-3-17(2)12-21(22)13-20(25(23)24)6-5-18-14-31-26(32-15-18)27(28,29)30/h3,7-8,10-16,20H,4-6,9H2,1-2H3
InChIKeyXUNGKHXZUCJQCP-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.96
Rot. Bonds3

About 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine

5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 174609533) has the molecular formula C27H25F3N2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine
PubChem CID174609533
Molecular FormulaC27H25F3N2
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine
SMILESCc1ccc2c(c1)=CC(CCc1cnc(C(F)(F)F)nc1)c1c3c(ccc1=2)=CC(C)CC3
InChIInChI=1S/C27H25F3N2/c1-16-4-9-23-19(11-16)7-10-24-22-8-3-17(2)12-21(22)13-20(25(23)24)6-5-18-14-31-26(32-15-18)27(28,29)30/h3,7-8,10-16,20H,4-6,9H2,1-2H3
InChIKeyXUNGKHXZUCJQCP-UHFFFAOYSA-N
XLogP4.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine (CID 174609533) is 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine is Cc1ccc2c(c1)=CC(CCc1cnc(C(F)(F)F)nc1)c1c3c(ccc1=2)=CC(C)CC3.
What is the InChIKey of 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is XUNGKHXZUCJQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2/c1-16-4-9-23-19(11-16)7-10-24-22-8-3-17(2)12-21(22)13-20(25(23)24)6-5-18-14-31-26(32-15-18)27(28,29)30/h3,7-8,10-16,20H,4-6,9H2,1-2H3.
What are the key properties of 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine?
5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 434.51 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,8-dimethyl-2,3,4,5-tetrahydrochrysen-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 174609533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).