2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid

C25H26N4O6 — CID 69029373

IUPAC2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid
SMILESCC(C)Cn1c(N)c(C(=O)CC2(c3ccco3)C=C(C(=O)O)c3ccccc3N2)c(=O)n(C)c1=O
InChIInChI=1S/C25H26N4O6/c1-14(2)13-29-21(26)20(22(31)28(3)24(29)34)18(30)12-25(19-9-6-10-35-19)11-16(23(32)33)15-7-4-5-8-17(15)27-25/h4-11,14,27H,12-13,26H2,1-3H3,(H,32,33)
InChIKeyYTBVIHBGLFPRAZ-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.44
Rot. Bonds7

About 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid

2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid (PubChem CID 69029373) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid
PubChem CID69029373
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid
SMILESCC(C)Cn1c(N)c(C(=O)CC2(c3ccco3)C=C(C(=O)O)c3ccccc3N2)c(=O)n(C)c1=O
InChIInChI=1S/C25H26N4O6/c1-14(2)13-29-21(26)20(22(31)28(3)24(29)34)18(30)12-25(19-9-6-10-35-19)11-16(23(32)33)15-7-4-5-8-17(15)27-25/h4-11,14,27H,12-13,26H2,1-3H3,(H,32,33)
InChIKeyYTBVIHBGLFPRAZ-UHFFFAOYSA-N
XLogP2.44
TPSA149.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid?
The IUPAC name of 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid (CID 69029373) is 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid is CC(C)Cn1c(N)c(C(=O)CC2(c3ccco3)C=C(C(=O)O)c3ccccc3N2)c(=O)n(C)c1=O.
What is the InChIKey of 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid?
The InChIKey is YTBVIHBGLFPRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-14(2)13-29-21(26)20(22(31)28(3)24(29)34)18(30)12-25(19-9-6-10-35-19)11-16(23(32)33)15-7-4-5-8-17(15)27-25/h4-11,14,27H,12-13,26H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid?
2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid has a molecular weight of 478.51 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]-2-(furan-2-yl)-1H-quinoline-4-carboxylic acid is sourced from PubChem (CID 69029373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).