1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine

C25H21F5N2S — CID 141185350

IUPAC1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine
SMILESCC(C)(C)N1C(c2ccc(F)c(F)c2)=CC(C(F)(F)F)=NC1c1cccc(-c2cccs2)c1
InChIInChI=1S/C25H21F5N2S/c1-24(2,3)32-20(15-9-10-18(26)19(27)13-15)14-22(25(28,29)30)31-23(32)17-7-4-6-16(12-17)21-8-5-11-33-21/h4-14,23H,1-3H3
InChIKeyFWTFGFAYZCAJCK-UHFFFAOYSA-N
MW476.51 g/mol
LogP7.85
Rot. Bonds3

About 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine

1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine (PubChem CID 141185350) has the molecular formula C25H21F5N2S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine.

Molecular Properties

Compound Name1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine
PubChem CID141185350
Molecular FormulaC25H21F5N2S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine
SMILESCC(C)(C)N1C(c2ccc(F)c(F)c2)=CC(C(F)(F)F)=NC1c1cccc(-c2cccs2)c1
InChIInChI=1S/C25H21F5N2S/c1-24(2,3)32-20(15-9-10-18(26)19(27)13-15)14-22(25(28,29)30)31-23(32)17-7-4-6-16(12-17)21-8-5-11-33-21/h4-14,23H,1-3H3
InChIKeyFWTFGFAYZCAJCK-UHFFFAOYSA-N
XLogP7.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine?
The IUPAC name of 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine (CID 141185350) is 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine.
What is the SMILES notation for 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine?
The canonical SMILES for 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine is CC(C)(C)N1C(c2ccc(F)c(F)c2)=CC(C(F)(F)F)=NC1c1cccc(-c2cccs2)c1.
What is the InChIKey of 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine?
The InChIKey is FWTFGFAYZCAJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2S/c1-24(2,3)32-20(15-9-10-18(26)19(27)13-15)14-22(25(28,29)30)31-23(32)17-7-4-6-16(12-17)21-8-5-11-33-21/h4-14,23H,1-3H3.
What are the key properties of 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine?
1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine has a molecular weight of 476.51 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine is sourced from PubChem (CID 141185350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).