4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile

C23H20F3N5O2 — CID 58266278

IUPAC4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
SMILESCC(C)N1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O2/c1-13(2)30-12-18-19(21(32)29-30)20(15-8-6-14(11-27)7-9-15)28-22(33)31(18)17-5-3-4-16(10-17)23(24,25)26/h3-10,13,20H,12H2,1-2H3,(H,28,33)(H,29,32)/t20-/m1/s1
InChIKeyCLAQELWUROITOO-HXUWFJFHSA-N
MW455.44 g/mol
LogP3.86
Rot. Bonds3

About 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile

4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile (PubChem CID 58266278) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
PubChem CID58266278
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
SMILESCC(C)N1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O2/c1-13(2)30-12-18-19(21(32)29-30)20(15-8-6-14(11-27)7-9-15)28-22(33)31(18)17-5-3-4-16(10-17)23(24,25)26/h3-10,13,20H,12H2,1-2H3,(H,28,33)(H,29,32)/t20-/m1/s1
InChIKeyCLAQELWUROITOO-HXUWFJFHSA-N
XLogP3.86
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-(cyclopropylmethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile
CID 67153166
4-[(4R)-6-[6-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]hexyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 24831451
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671
bis[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-dimethylazanium;butanedioic acid
CID 24831296
4-[(4R)-6-[3-[2-[3-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-1,3-dihydroisoindol-2-ium-2-yl]propyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 42607166
bis(carboxymethyl)-bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]azanium
CID 42603281
4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684847
6-(4-cyano-2-sulfanylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 143823192
4-[(4R)-6-ethyl-5-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]benzonitrile
CID 90859985
6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 59684879
6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 162551559

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
The IUPAC name of 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile (CID 58266278) is 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile is CC(C)N1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
The InChIKey is CLAQELWUROITOO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13(2)30-12-18-19(21(32)29-30)20(15-8-6-14(11-27)7-9-15)28-22(33)31(18)17-5-3-4-16(10-17)23(24,25)26/h3-10,13,20H,12H2,1-2H3,(H,28,33)(H,29,32)/t20-/m1/s1.
What are the key properties of 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile?
4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile has a molecular weight of 455.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2,5-dioxo-7-propan-2-yl-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 58266278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).