1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide

C27H33ClF2N6O5 — CID 178028460

About 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide

1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide (PubChem CID 178028460) has the molecular formula C27H33ClF2N6O5 and a molecular weight of 595.05 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 178028460
• Molecular Formula: C27H33ClF2N6O5
• Molecular Weight: 595.05 g/mol
• Exact Mass: 594.22
• IUPAC Name: 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide
• SMILES: CNc1cc(C(COC)N2CC(F)(F)CNC2=O)ccn1.Cc1ccccc1Cl.Cc1conc1C(=O)NCC=O
• InChI: InChI=1S/C13H18F2N4O2.C7H7Cl.C7H8N2O3/c1-16-11-5-9(3-4-17-11)10(6-21-2)19-8-13(14,15)7-18-12(19)20;1-6-4-2-3-5-7(6)8;1-5-4-12-9-6(5)7(11)8-2-3-10/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,20);2-5H,1H3;3-4H,2H2,1H3,(H,8,11)
• InChIKey: BEXPLHNRTPTHBL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 138.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.05
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide (CID 178028460) is 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide is CNc1cc(C(COC)N2CC(F)(F)CNC2=O)ccn1.Cc1ccccc1Cl.Cc1conc1C(=O)NCC=O.

What is the InChIKey of 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is BEXPLHNRTPTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2.C7H7Cl.C7H8N2O3/c1-16-11-5-9(3-4-17-11)10(6-21-2)19-8-13(14,15)7-18-12(19)20;1-6-4-2-3-5-7(6)8;1-5-4-12-9-6(5)7(11)8-2-3-10/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,20);2-5H,1H3;3-4H,2H2,1H3,(H,8,11).

What are the key properties of 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide?

1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 595.05 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-methylbenzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one;4-methyl-N-(2-oxoethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 178028460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).