1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

C25H20F3N3O5 — CID 118091890

IUPAC1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
SMILESCN1C(=O)CCc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C25H20F3N3O5/c1-29-19-8-6-14(11-13(19)5-10-21(29)32)30-12-17(23(34)35)22(33)31(24(30)36)20-9-7-15-16(20)3-2-4-18(15)25(26,27)28/h2-4,6,8,11-12,20H,5,7,9-10H2,1H3,(H,34,35)/t20-/m1/s1
InChIKeyDRHJNLQTJHGYSE-HXUWFJFHSA-N
MW499.45 g/mol
LogP3.16
Rot. Bonds3

About 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 118091890) has the molecular formula C25H20F3N3O5 and a molecular weight of 499.45 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
PubChem CID118091890
Molecular FormulaC25H20F3N3O5
Molecular Weight499.45 g/mol
Exact Mass499.14
IUPAC Name1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
SMILESCN1C(=O)CCc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C25H20F3N3O5/c1-29-19-8-6-14(11-13(19)5-10-21(29)32)30-12-17(23(34)35)22(33)31(24(30)36)20-9-7-15-16(20)3-2-4-18(15)25(26,27)28/h2-4,6,8,11-12,20H,5,7,9-10H2,1H3,(H,34,35)/t20-/m1/s1
InChIKeyDRHJNLQTJHGYSE-HXUWFJFHSA-N
XLogP3.16
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (CID 118091890) is 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is CN1C(=O)CCc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.
What is the InChIKey of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is DRHJNLQTJHGYSE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H20F3N3O5/c1-29-19-8-6-14(11-13(19)5-10-21(29)32)30-12-17(23(34)35)22(33)31(24(30)36)20-9-7-15-16(20)3-2-4-18(15)25(26,27)28/h2-4,6,8,11-12,20H,5,7,9-10H2,1H3,(H,34,35)/t20-/m1/s1.
What are the key properties of 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 499.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).