6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione

C24H20ClF2N3O3 — CID 166056330

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)N(c1c(C)ncnc1C(C)C)C(=O)CC2=O
InChIInChI=1S/C24H20ClF2N3O3/c1-11(2)22-23(12(3)28-10-29-22)30-18(32)9-16(31)13-8-14(25)19(21(27)24(13)30)20-15(26)6-5-7-17(20)33-4/h5-8,10-11H,9H2,1-4H3
InChIKeyFQUKUCFWVYVTQC-UHFFFAOYSA-N
MW471.89 g/mol
LogP5.77
Rot. Bonds4

About 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione (PubChem CID 166056330) has the molecular formula C24H20ClF2N3O3 and a molecular weight of 471.89 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione
PubChem CID166056330
Molecular FormulaC24H20ClF2N3O3
Molecular Weight471.89 g/mol
Exact Mass471.12
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(c1F)N(c1c(C)ncnc1C(C)C)C(=O)CC2=O
InChIInChI=1S/C24H20ClF2N3O3/c1-11(2)22-23(12(3)28-10-29-22)30-18(32)9-16(31)13-8-14(25)19(21(27)24(13)30)20-15(26)6-5-7-17(20)33-4/h5-8,10-11H,9H2,1-4H3
InChIKeyFQUKUCFWVYVTQC-UHFFFAOYSA-N
XLogP5.77
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione (CID 166056330) is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione is COc1cccc(F)c1-c1c(Cl)cc2c(c1F)N(c1c(C)ncnc1C(C)C)C(=O)CC2=O.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione?
The InChIKey is FQUKUCFWVYVTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3/c1-11(2)22-23(12(3)28-10-29-22)30-18(32)9-16(31)13-8-14(25)19(21(27)24(13)30)20-15(26)6-5-7-17(20)33-4/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione?
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione has a molecular weight of 471.89 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)quinoline-2,4-dione is sourced from PubChem (CID 166056330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).