4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile

C23H21F3N5O5S+ — CID 58266280

IUPAC4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)N[NH+](CCO)C2
InChIInChI=1S/C23H20F3N5O5S/c1-37(35,36)18-9-13(11-27)5-6-16(18)20-19-17(12-30(7-8-32)29-21(19)33)31(22(34)28-20)15-4-2-3-14(10-15)23(24,25)26/h2-6,9-10,20,32H,7-8,12H2,1H3,(H,28,34)(H,29,33)/p+1
InChIKeyQCPYQXRBGDVHMN-UHFFFAOYSA-O
MW536.51 g/mol
LogP0.43
Rot. Bonds5

About 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile

4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile (PubChem CID 58266280) has the molecular formula C23H21F3N5O5S+ and a molecular weight of 536.51 g/mol. Its IUPAC name is 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile
PubChem CID58266280
Molecular FormulaC23H21F3N5O5S+
Molecular Weight536.51 g/mol
Exact Mass536.12
IUPAC Name4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)N[NH+](CCO)C2
InChIInChI=1S/C23H20F3N5O5S/c1-37(35,36)18-9-13(11-27)5-6-16(18)20-19-17(12-30(7-8-32)29-21(19)33)31(22(34)28-20)15-4-2-3-14(10-15)23(24,25)26/h2-6,9-10,20,32H,7-8,12H2,1H3,(H,28,34)(H,29,33)/p+1
InChIKeyQCPYQXRBGDVHMN-UHFFFAOYSA-O
XLogP0.43
TPSA144.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 123846741
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
3-(2-hydroxyethylsulfonyl)-4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 58133830
(6S)-6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 66601686
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
6-[4-cyano-2-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 159699443
4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118697727
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851
6-(4-cyano-2-propan-2-ylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133736
4-[(4S)-1-[3-(difluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfonylbenzonitrile
CID 86270781
4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]-3-propan-2-ylsulfonylbenzonitrile
CID 58133714
(4S)-5-cyano-4-(4-cyano-2-methylsulfonylphenyl)-N-cyclopropyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-3-carboxamide
CID 42642582

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile (CID 58266280) is 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)N[NH+](CCO)C2.
What is the InChIKey of 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile?
The InChIKey is QCPYQXRBGDVHMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N5O5S/c1-37(35,36)18-9-13(11-27)5-6-16(18)20-19-17(12-30(7-8-32)29-21(19)33)31(22(34)28-20)15-4-2-3-14(10-15)23(24,25)26/h2-6,9-10,20,32H,7-8,12H2,1H3,(H,28,34)(H,29,33)/p+1.
What are the key properties of 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile?
4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile has a molecular weight of 536.51 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58266280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).