dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

C25H29FN6O4 — CID 87892940

About dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 87892940) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 87892940
• Molecular Formula: C25H29FN6O4
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• SMILES: CN(C)OC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1
• InChI: InChI=1S/C25H29FN6O4/c1-25(23(33)36-32(2)3)13-34-22(35-14-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-11-27-24(29-18)28-12-15-4-5-15/h6-11,15,22H,4-5,12-14H2,1-3H3,(H,30,31)(H,27,28,29)
• InChIKey: NVXZABLFVSEXQS-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The IUPAC name of dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 87892940) is dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CN(C)OC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC4CC4)n3)[nH]2)OC1.

What is the InChIKey of dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The InChIKey is NVXZABLFVSEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-25(23(33)36-32(2)3)13-34-22(35-14-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-11-27-24(29-18)28-12-15-4-5-15/h6-11,15,22H,4-5,12-14H2,1-3H3,(H,30,31)(H,27,28,29).

What are the key properties of dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylamino 2-[5-[2-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 87892940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).