5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid

C52H69Cl5N15O16PS — CID 173260105

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid (PubChem CID 173260105) has the molecular formula C52H69Cl5N15O16PS and a molecular weight of 1400.52 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid
• PubChem CID: 173260105
• Molecular Formula: C52H69Cl5N15O16PS
• Molecular Weight: 1400.52 g/mol
• Exact Mass: 1397.29
• IUPAC Name: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid
• SMILES: CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCNc1nc(Cl)nc(NC(C)C)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1.O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C15H18Cl2N2O3.C15H18N6O6S.C11H11Cl2NO2.C8H14ClN5.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;5-8H,1-4H3,(H2,17,18,19,20,23);2-5,7,10H,6H2,1H3;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: POOONHGDKDTDJC-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 409.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.52
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid (CID 173260105) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCNc1nc(Cl)nc(NC(C)C)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1.O=C(O)CNCP(=O)(O)O.

What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid?

The InChIKey is POOONHGDKDTDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C15H18N6O6S.C11H11Cl2NO2.C8H14ClN5.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;5-8H,1-4H3,(H2,17,18,19,20,23);2-5,7,10H,6H2,1H3;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9).

What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid?

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid has a molecular weight of 1400.52 g/mol, XLogP of 7.50, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173260105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).