[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone

C22H17FN4O3 — CID 67430308

IUPAC[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone
SMILESCOc1ncc(-c2cccc(-n3cnc(C(=O)c4cccc(F)c4)c3)c2)c(OC)n1
InChIInChI=1S/C22H17FN4O3/c1-29-21-18(11-24-22(26-21)30-2)14-5-4-8-17(10-14)27-12-19(25-13-27)20(28)15-6-3-7-16(23)9-15/h3-13H,1-2H3
InChIKeyAPZLLAOTHKULRU-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.72
Rot. Bonds6

About [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone

[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone (PubChem CID 67430308) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone
PubChem CID67430308
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone
SMILESCOc1ncc(-c2cccc(-n3cnc(C(=O)c4cccc(F)c4)c3)c2)c(OC)n1
InChIInChI=1S/C22H17FN4O3/c1-29-21-18(11-24-22(26-21)30-2)14-5-4-8-17(10-14)27-12-19(25-13-27)20(28)15-6-3-7-16(23)9-15/h3-13H,1-2H3
InChIKeyAPZLLAOTHKULRU-UHFFFAOYSA-N
XLogP3.72
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone (CID 67430308) is [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone is COc1ncc(-c2cccc(-n3cnc(C(=O)c4cccc(F)c4)c3)c2)c(OC)n1.
What is the InChIKey of [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
The InChIKey is APZLLAOTHKULRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-29-21-18(11-24-22(26-21)30-2)14-5-4-8-17(10-14)27-12-19(25-13-27)20(28)15-6-3-7-16(23)9-15/h3-13H,1-2H3.
What are the key properties of [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone?
[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone has a molecular weight of 404.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 67430308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).