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

C15H11ClF4N4O2 — CID 18315066

IUPAC3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2[nH]1
InChIInChI=1S/C15H11ClF4N4O2/c1-3-9-21-11-6(16)4-7(17)13(12(11)22-9)24-10(25)5-8(15(18,19)20)23(2)14(24)26/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyWCRCAIQWBCGAOF-UHFFFAOYSA-N
MW390.72 g/mol
LogP2.79
Rot. Bonds2

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

3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18315066) has the molecular formula C15H11ClF4N4O2 and a molecular weight of 390.72 g/mol. Its IUPAC name is 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18315066
Molecular FormulaC15H11ClF4N4O2
Molecular Weight390.72 g/mol
Exact Mass390.05
IUPAC Name3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2[nH]1
InChIInChI=1S/C15H11ClF4N4O2/c1-3-9-21-11-6(16)4-7(17)13(12(11)22-9)24-10(25)5-8(15(18,19)20)23(2)14(24)26/h4-5H,3H2,1-2H3,(H,21,22)
InChIKeyWCRCAIQWBCGAOF-UHFFFAOYSA-N
XLogP2.79
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.72
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18315066) is 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCc1nc2c(Cl)cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2[nH]1.
What is the InChIKey of 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WCRCAIQWBCGAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N4O2/c1-3-9-21-11-6(16)4-7(17)13(12(11)22-9)24-10(25)5-8(15(18,19)20)23(2)14(24)26/h4-5H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 390.72 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-ethyl-5-fluoro-3H-benzimidazol-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18315066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).