N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

About N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54270468) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

Compound Name	N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
PubChem CID	54270468
Molecular Formula	C25H31FN6O4
Molecular Weight	498.56 g/mol
Exact Mass	498.24
IUPAC Name	N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
SMILES	COc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCCN(C)C)CO3)nc2-c2ccc(F)cc2)n1
InChI	InChI=1S/C25H31FN6O4/c1-25(23(33)27-11-5-13-32(2)3)14-35-22(36-15-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-12-28-24(29-18)34-4/h6-10,12,22H,5,11,13-15H2,1-4H3,(H,27,33)(H,30,31)
InChIKey	RJTCKUFZJXTUPW-UHFFFAOYSA-N
XLogP	2.80
TPSA	114.49 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54270468) is N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCCN(C)C)CO3)nc2-c2ccc(F)cc2)n1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The InChIKey is RJTCKUFZJXTUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-25(23(33)27-11-5-13-32(2)3)14-35-22(36-15-25)21-30-19(16-6-8-17(26)9-7-16)20(31-21)18-10-12-28-24(29-18)34-4/h6-10,12,22H,5,11,13-15H2,1-4H3,(H,27,33)(H,30,31).

What are the key properties of N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54270468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).