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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine

C47H45Cl5F4N10O12 — CID 157299532

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine (PubChem CID 157299532) has the molecular formula C47H45Cl5F4N10O12 and a molecular weight of 1195.19 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine.

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine
• PubChem CID: 157299532
• Molecular Formula: C47H45Cl5F4N10O12
• Molecular Weight: 1195.19 g/mol
• Exact Mass: 1192.16
• 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine
• SMILES: CN1CCOCC1.COc1nc(Cl)nc(OC)n1.Cc1noc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Cc1noc(C)c1C(=O)O.ClCCl.Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
• InChI: InChI=1S/C18H12ClF2N3O4.C12H7ClF2N2O2.C6H7NO3.C5H6ClN3O2.C5H11NO.CH2Cl2/c1-8-16(9(2)28-24-8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-5(6(8)9)4(2)10-7-3;1-10-4-7-3(6)8-5(9-4)11-2;1-6-2-4-7-5-3-6;2-1-3/h3-7H,1-2H3,(H,22,23,25);1-5H,(H2,16,17);1-2H3,(H,8,9);1-2H3;2-5H2,1H3;1H2
• InChIKey: BBSUXQWHEJMEBS-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 276.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.19
LogP ≤ 5	10.79
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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine?

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine (CID 157299532) 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine.

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine?

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine is CN1CCOCC1.COc1nc(Cl)nc(OC)n1.Cc1noc(C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.Cc1noc(C)c1C(=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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine?

The InChIKey is BBSUXQWHEJMEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O4.C12H7ClF2N2O2.C6H7NO3.C5H6ClN3O2.C5H11NO.CH2Cl2/c1-8-16(9(2)28-24-8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13;13-8-4-10-9(18-12(14,15)19-10)3-7(8)6-1-2-11(16)17-5-6;1-3-5(6(8)9)4(2)10-7-3;1-10-4-7-3(6)8-5(9-4)11-2;1-6-2-4-7-5-3-6;2-1-3/h3-7H,1-2H3,(H,22,23,25);1-5H,(H2,16,17);1-2H3,(H,8,9);1-2H3;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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine?

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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine has a molecular weight of 1195.19 g/mol, XLogP of 10.79, 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]-3,5-dimethyl-1,2-oxazole-4-carboxamide;2-chloro-4,6-dimethoxy-1,3,5-triazine;dichloromethane;3,5-dimethyl-1,2-oxazole-4-carboxylic acid;4-methylmorpholine is sourced from PubChem (CID 157299532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).