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

C26H31FN6O4 — CID 54017954

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

2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54017954) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54017954
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: C=CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCCOC)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H31FN6O4/c1-4-11-29-25-30-13-10-19(31-25)21-20(17-6-8-18(27)9-7-17)32-22(33-21)23-36-15-26(2,16-37-23)24(34)28-12-5-14-35-3/h4,6-10,13,23H,1,5,11-12,14-16H2,2-3H3,(H,28,34)(H,32,33)(H,29,30,31)
• InChIKey: KWXAYEDESSNHEC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (CID 54017954) is 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is C=CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCCOC)CO3)nc2-c2ccc(F)cc2)n1.

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

The InChIKey is KWXAYEDESSNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-4-11-29-25-30-13-10-19(31-25)21-20(17-6-8-18(27)9-7-17)32-22(33-21)23-36-15-26(2,16-37-23)24(34)28-12-5-14-35-3/h4,6-10,13,23H,1,5,11-12,14-16H2,2-3H3,(H,28,34)(H,32,33)(H,29,30,31).

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

2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 3.48, 11 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-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54017954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).