2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide

C24H21F3N6O4 — CID 58266276

IUPAC2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide
SMILESN#Cc1ccc([C@@H]2C3=C(CN(CCO)NC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(N)=O)cc1
InChIInChI=1S/C24H21F3N6O4/c25-24(26,27)16-2-1-3-17(10-16)33-18-12-31(8-9-34)30-22(36)20(18)21(32(23(33)37)13-19(29)35)15-6-4-14(11-28)5-7-15/h1-7,10,21,34H,8-9,12-13H2,(H2,29,35)(H,30,36)/t21-/m1/s1
InChIKeyMRCRROBDEBFNNF-OAQYLSRUSA-N
MW514.46 g/mol
LogP1.64
Rot. Bonds6

About 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide

2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide (PubChem CID 58266276) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide
PubChem CID58266276
Molecular FormulaC24H21F3N6O4
Molecular Weight514.46 g/mol
Exact Mass514.16
IUPAC Name2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide
SMILESN#Cc1ccc([C@@H]2C3=C(CN(CCO)NC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(N)=O)cc1
InChIInChI=1S/C24H21F3N6O4/c25-24(26,27)16-2-1-3-17(10-16)33-18-12-31(8-9-34)30-22(36)20(18)21(32(23(33)37)13-19(29)35)15-6-4-14(11-28)5-7-15/h1-7,10,21,34H,8-9,12-13H2,(H2,29,35)(H,30,36)/t21-/m1/s1
InChIKeyMRCRROBDEBFNNF-OAQYLSRUSA-N
XLogP1.64
TPSA143.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]acetamide
CID 118906492
2-[4-(4-cyanophenyl)-6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
CID 118694106
4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
CID 67153166
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 90327780
2-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide
CID 146676391
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
CID 90373738
(4S)-4-(4-cyanophenyl)-N-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide
CID 90311552
bis[3-[(4R)-4-(4-cyanophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;2,2,2-trifluoroacetate
CID 158921542
bis[2-[[2-[(4R)-4-(4-cyanophenyl)-6-[2-(dimethylamino)ethyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydropyrrolo[3,4-d]pyrimidin-3-yl]acetyl]amino]ethyl]-dimethylazanium;hydroiodide
CID 24830503
ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 11665296
2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 146676398

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide?
The IUPAC name of 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide (CID 58266276) is 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide.
What is the SMILES notation for 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide?
The canonical SMILES for 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide is N#Cc1ccc([C@@H]2C3=C(CN(CCO)NC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(N)=O)cc1.
What is the InChIKey of 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide?
The InChIKey is MRCRROBDEBFNNF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21F3N6O4/c25-24(26,27)16-2-1-3-17(10-16)33-18-12-31(8-9-34)30-22(36)20(18)21(32(23(33)37)13-19(29)35)15-6-4-14(11-28)5-7-15/h1-7,10,21,34H,8-9,12-13H2,(H2,29,35)(H,30,36)/t21-/m1/s1.
What are the key properties of 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide?
2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide has a molecular weight of 514.46 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(4-cyanophenyl)-7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-pyrimido[4,5-d]pyridazin-3-yl]acetamide is sourced from PubChem (CID 58266276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).