2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide

C27H27FN6O4 — CID 54466552

About 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide

2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide (PubChem CID 54466552) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54466552
• Molecular Formula: C27H27FN6O4
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide
• SMILES: C=CCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1
• InChI: InChI=1S/C27H27FN6O4/c1-3-11-29-25(35)27(2)15-37-24(38-16-27)23-33-21(17-6-8-18(28)9-7-17)22(34-23)20-10-12-30-26(32-20)31-14-19-5-4-13-36-19/h3-10,12-13,24H,1,11,14-16H2,2H3,(H,29,35)(H,33,34)(H,30,31,32)
• InChIKey: XFHDXBBANGIWQI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 127.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide (CID 54466552) is 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide is C=CCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccco4)n3)[nH]2)OC1.

What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide?

The InChIKey is XFHDXBBANGIWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-3-11-29-25(35)27(2)15-37-24(38-16-27)23-33-21(17-6-8-18(28)9-7-17)22(34-23)20-10-12-30-26(32-20)31-14-19-5-4-13-36-19/h3-10,12-13,24H,1,11,14-16H2,2H3,(H,29,35)(H,33,34)(H,30,31,32).

What are the key properties of 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide?

2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-N-prop-2-enyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).