2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C56H75Cl5F3N10O12P — CID 173260069

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 173260069) has the molecular formula C56H75Cl5F3N10O12P and a molecular weight of 1345.51 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
• PubChem CID: 173260069
• Molecular Formula: C56H75Cl5F3N10O12P
• Molecular Weight: 1345.51 g/mol
• Exact Mass: 1342.37
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
• SMILES: CC(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C16H14ClF3N2O4.C15H22ClNO2.C11H11Cl2NO2.C9H16ClN5.C5H12NO4P/c1-8(2)26-14(24)10-6-9(4-5-11(10)17)22-13(23)7-12(16(18,19)20)21(3)15(22)25;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;1-11(9,10)3-2-4(6)5(7)8/h4-8H,1-3H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: NOSBSTCYGSPQLP-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 292.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.51
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 173260069) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is CC(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CP(=O)(O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

The InChIKey is NOSBSTCYGSPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4.C15H22ClNO2.C11H11Cl2NO2.C9H16ClN5.C5H12NO4P/c1-8(2)26-14(24)10-6-9(4-5-11(10)17)22-13(23)7-12(16(18,19)20)21(3)15(22)25;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;1-11(9,10)3-2-4(6)5(7)8/h4-8H,1-3H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 1345.51 g/mol, XLogP of 10.40, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 173260069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).