3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H17F4N3O3 — CID 45272947

IUPAC3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C19H17F4N3O3/c1-10(2)9-25-13-7-14(12(20)6-11(13)4-5-16(25)27)26-17(28)8-15(19(21,22)23)24(3)18(26)29/h4-8,10H,9H2,1-3H3
InChIKeyAMUSBUXNNOHCBL-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.66
Rot. Bonds3

About 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 45272947) has the molecular formula C19H17F4N3O3 and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID45272947
Molecular FormulaC19H17F4N3O3
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C19H17F4N3O3/c1-10(2)9-25-13-7-14(12(20)6-11(13)4-5-16(25)27)26-17(28)8-15(19(21,22)23)24(3)18(26)29/h4-8,10H,9H2,1-3H3
InChIKeyAMUSBUXNNOHCBL-UHFFFAOYSA-N
XLogP2.66
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 45272947) is 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is AMUSBUXNNOHCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O3/c1-10(2)9-25-13-7-14(12(20)6-11(13)4-5-16(25)27)26-17(28)8-15(19(21,22)23)24(3)18(26)29/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 411.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(2-methylpropyl)-2-oxoquinolin-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 45272947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).