3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H15ClF4N4O2 — CID 18315087

IUPAC3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(C(C)(C)C)[nH]c23)c1=O
InChIInChI=1S/C17H15ClF4N4O2/c1-16(2,3)14-23-11-7(18)5-8(19)13(12(11)24-14)26-10(27)6-9(17(20,21)22)25(4)15(26)28/h5-6H,1-4H3,(H,23,24)
InChIKeyWLEVHCDBTXDVJZ-UHFFFAOYSA-N
MW418.78 g/mol
LogP3.52
Rot. Bonds1

About 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18315087) has the molecular formula C17H15ClF4N4O2 and a molecular weight of 418.78 g/mol. Its IUPAC name is 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18315087
Molecular FormulaC17H15ClF4N4O2
Molecular Weight418.78 g/mol
Exact Mass418.08
IUPAC Name3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(C(C)(C)C)[nH]c23)c1=O
InChIInChI=1S/C17H15ClF4N4O2/c1-16(2,3)14-23-11-7(18)5-8(19)13(12(11)24-14)26-10(27)6-9(17(20,21)22)25(4)15(26)28/h5-6H,1-4H3,(H,23,24)
InChIKeyWLEVHCDBTXDVJZ-UHFFFAOYSA-N
XLogP3.52
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18315087) is 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(C(C)(C)C)[nH]c23)c1=O.
What is the InChIKey of 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WLEVHCDBTXDVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF4N4O2/c1-16(2,3)14-23-11-7(18)5-8(19)13(12(11)24-14)26-10(27)6-9(17(20,21)22)25(4)15(26)28/h5-6H,1-4H3,(H,23,24).
What are the key properties of 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 418.78 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-7-chloro-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18315087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).