dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate

C22H23F3N4O8 — CID 175390914

About dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate

dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate (PubChem CID 175390914) has the molecular formula C22H23F3N4O8 and a molecular weight of 528.44 g/mol. Its IUPAC name is dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate
• PubChem CID: 175390914
• Molecular Formula: C22H23F3N4O8
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.15
• IUPAC Name: dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)c1nc(C)nc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1C1OCCO1
• InChI: InChI=1S/C22H23F3N4O8/c1-10(12-7-13(22(23,24)25)9-14(8-12)29(32)33)26-18-15(21-36-5-6-37-21)17(27-11(2)28-18)16(19(30)34-3)20(31)35-4/h7-10,16,21H,5-6H2,1-4H3,(H,26,27,28)
• InChIKey: RUXICXRMYSEREN-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 152.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate?

The IUPAC name of dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate (CID 175390914) is dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate.

What is the SMILES notation for dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate?

The canonical SMILES for dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate is COC(=O)C(C(=O)OC)c1nc(C)nc(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c1C1OCCO1.

What is the InChIKey of dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate?

The InChIKey is RUXICXRMYSEREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O8/c1-10(12-7-13(22(23,24)25)9-14(8-12)29(32)33)26-18-15(21-36-5-6-37-21)17(27-11(2)28-18)16(19(30)34-3)20(31)35-4/h7-10,16,21H,5-6H2,1-4H3,(H,26,27,28).

What are the key properties of dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate?

dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate has a molecular weight of 528.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate is sourced from PubChem (CID 175390914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).