2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde

C33H39ClF3N9O5S — CID 176929457

About 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde

2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde (PubChem CID 176929457) has the molecular formula C33H39ClF3N9O5S and a molecular weight of 766.25 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde
• PubChem CID: 176929457
• Molecular Formula: C33H39ClF3N9O5S
• Molecular Weight: 766.25 g/mol
• Exact Mass: 765.24
• IUPAC Name: 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde
• SMILES: CCc1c(N2CCN(C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O.CNc1ccc(SC(F)(F)F)cc1Cl.Cc1ncnc(C=O)c1O
• InChI: InChI=1S/C19H26N6O3.C8H7ClF3NS.C6H6N2O2/c1-3-15-16(23-8-6-22(2)7-9-23)18(27)25-19(24(15)10-11-26)20-17(21-25)14-4-12-28-13-5-14;1-13-7-3-2-5(4-6(7)9)14-8(10,11)12;1-4-6(10)5(2-9)8-3-7-4/h4,11H,3,5-10,12-13H2,1-2H3;2-4,13H,1H3;2-3,10H,1H3
• InChIKey: VBFRUTUIJDVSQT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.25
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

The IUPAC name of 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde (CID 176929457) is 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

What is the SMILES notation for 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

The canonical SMILES for 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde is CCc1c(N2CCN(C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC=O.CNc1ccc(SC(F)(F)F)cc1Cl.Cc1ncnc(C=O)c1O.

What is the InChIKey of 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

The InChIKey is VBFRUTUIJDVSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3.C8H7ClF3NS.C6H6N2O2/c1-3-15-16(23-8-6-22(2)7-9-23)18(27)25-19(24(15)10-11-26)20-17(21-25)14-4-12-28-13-5-14;1-13-7-3-2-5(4-6(7)9)14-8(10,11)12;1-4-6(10)5(2-9)8-3-7-4/h4,11H,3,5-10,12-13H2,1-2H3;2-4,13H,1H3;2-3,10H,1H3.

What are the key properties of 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde?

2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde has a molecular weight of 766.25 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-(trifluoromethylsulfanyl)aniline;2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(4-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde;5-hydroxy-6-methylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 176929457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).