8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one

C21H13F3N6O — CID 118087324

IUPAC8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESNc1ncc(-c2ccc3ncc4[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C21H13F3N6O/c22-21(23,24)13-2-1-3-14(7-13)30-18-15-6-11(12-8-27-19(25)28-9-12)4-5-16(15)26-10-17(18)29-20(30)31/h1-10H,(H,29,31)(H2,25,27,28)
InChIKeyZCJZIBGUYTURSZ-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.92
Rot. Bonds2

About 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one

8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 118087324) has the molecular formula C21H13F3N6O and a molecular weight of 422.37 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID118087324
Molecular FormulaC21H13F3N6O
Molecular Weight422.37 g/mol
Exact Mass422.11
IUPAC Name8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESNc1ncc(-c2ccc3ncc4[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C21H13F3N6O/c22-21(23,24)13-2-1-3-14(7-13)30-18-15-6-11(12-8-27-19(25)28-9-12)4-5-16(15)26-10-17(18)29-20(30)31/h1-10H,(H,29,31)(H2,25,27,28)
InChIKeyZCJZIBGUYTURSZ-UHFFFAOYSA-N
XLogP3.92
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one (CID 118087324) is 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one is Nc1ncc(-c2ccc3ncc4[nH]c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is ZCJZIBGUYTURSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O/c22-21(23,24)13-2-1-3-14(7-13)30-18-15-6-11(12-8-27-19(25)28-9-12)4-5-16(15)26-10-17(18)29-20(30)31/h1-10H,(H,29,31)(H2,25,27,28).
What are the key properties of 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one?
8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 422.37 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118087324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).