5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid

C45H41Cl5F4N10O12 — CID 159124928

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 159124928) has the molecular formula C45H41Cl5F4N10O12 and a molecular weight of 1167.14 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid
• PubChem CID: 159124928
• Molecular Formula: C45H41Cl5F4N10O12
• Molecular Weight: 1167.14 g/mol
• Exact Mass: 1164.13
• IUPAC Name: 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid
• SMILES: CN1CCOCC1.COc1nc(Cl)nc(OC)n1.Cc1oncc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Cc1oncc1C(=O)O.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
• InChI: InChI=1S/C17H10ClF2N3O4.C12H7ClF2N2O2.C5H6ClN3O2.C5H5NO3.C5H11NO.CH2Cl2/c1-8-11(7-22-27-8)16(24)23-15-3-2-9(6-21-15)10-4-13-14(5-12(10)18)26-17(19,20)25-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-10-4-7-3(6)8-5(9-4)11-2;1-3-4(5(7)8)2-6-9-3;1-6-2-4-7-5-3-6;2-1-3/h2-7H,1H3,(H,21,23,24);1-5H,(H2,16,17);1-2H3;2H,1H3,(H,7,8);2-5H2,1H3;1H2
• InChIKey: KGDUFMHJIKHAHU-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 276.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.14
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid?

The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid (CID 159124928) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid.

What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid?

The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid is CN1CCOCC1.COc1nc(Cl)nc(OC)n1.Cc1oncc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Cc1oncc1C(=O)O.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.

What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid?

The InChIKey is KGDUFMHJIKHAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N3O4.C12H7ClF2N2O2.C5H6ClN3O2.C5H5NO3.C5H11NO.CH2Cl2/c1-8-11(7-22-27-8)16(24)23-15-3-2-9(6-21-15)10-4-13-14(5-12(10)18)26-17(19,20)25-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-10-4-7-3(6)8-5(9-4)11-2;1-3-4(5(7)8)2-6-9-3;1-6-2-4-7-5-3-6;2-1-3/h2-7H,1H3,(H,21,23,24);1-5H,(H2,16,17);1-2H3;2H,1H3,(H,7,8);2-5H2,1H3;1H2.

What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid?

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 1167.14 g/mol, XLogP of 10.17, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-amine;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-methyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;4-methylmorpholine;5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 159124928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).