ethyl 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-carboxylate

C27H24F3N3O5 — CID 118091975

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)CCC(=O)N3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C27H24F3N3O5/c1-3-38-25(36)19-14-32(16-8-10-21-15(13-16)7-12-23(34)31(21)2)26(37)33(24(19)35)22-11-9-17-18(22)5-4-6-20(17)27(28,29)30/h4-6,8,10,13-14,22H,3,7,9,11-12H2,1-2H3/t22-/m1/s1
InChIKeyUHZNIRUCQSBAJJ-JOCHJYFZSA-N
MW527.50 g/mol
LogP3.64
Rot. Bonds4

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 118091975) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID118091975
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)CCC(=O)N3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C27H24F3N3O5/c1-3-38-25(36)19-14-32(16-8-10-21-15(13-16)7-12-23(34)31(21)2)26(37)33(24(19)35)22-11-9-17-18(22)5-4-6-20(17)27(28,29)30/h4-6,8,10,13-14,22H,3,7,9,11-12H2,1-2H3/t22-/m1/s1
InChIKeyUHZNIRUCQSBAJJ-JOCHJYFZSA-N
XLogP3.64
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 118091975) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)CCC(=O)N3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is UHZNIRUCQSBAJJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-3-38-25(36)19-14-32(16-8-10-21-15(13-16)7-12-23(34)31(21)2)26(37)33(24(19)35)22-11-9-17-18(22)5-4-6-20(17)27(28,29)30/h4-6,8,10,13-14,22H,3,7,9,11-12H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 527.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 118091975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).