2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

C35H36ClF3N10O5 — CID 177030886

About 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde

2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (PubChem CID 177030886) has the molecular formula C35H36ClF3N10O5 and a molecular weight of 769.19 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
• PubChem CID: 177030886
• Molecular Formula: C35H36ClF3N10O5
• Molecular Weight: 769.19 g/mol
• Exact Mass: 768.25
• IUPAC Name: 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3cncc4c3COCC4)nc2n1CC=O.CNc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C27H29N9O5.C8H7ClF3N/c1-3-20-22(33-5-7-34(8-6-33)25(39)21-23(38)16(2)29-15-30-21)26(40)36-27(35(20)9-10-37)31-24(32-36)18-13-28-12-17-4-11-41-14-19(17)18;1-13-7-3-2-5(4-6(7)9)8(10,11)12/h10,12-13,15,38H,3-9,11,14H2,1-2H3;2-4,13H,1H3
• InChIKey: UFAGHNOFYOYLPQ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 172.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.19
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The IUPAC name of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde (CID 177030886) is 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The canonical SMILES for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3cncc4c3COCC4)nc2n1CC=O.CNc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

The InChIKey is UFAGHNOFYOYLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O5.C8H7ClF3N/c1-3-20-22(33-5-7-34(8-6-33)25(39)21-23(38)16(2)29-15-30-21)26(40)36-27(35(20)9-10-37)31-24(32-36)18-13-28-12-17-4-11-41-14-19(17)18;1-13-7-3-2-5(4-6(7)9)8(10,11)12/h10,12-13,15,38H,3-9,11,14H2,1-2H3;2-4,13H,1H3.

What are the key properties of 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde?

2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde has a molecular weight of 769.19 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-(trifluoromethyl)aniline;2-[2-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 177030886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).