[2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

C26H29FN6O4 — CID 22254755

About [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone

[2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (PubChem CID 22254755) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 22254755
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
• SMILES: C=CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H29FN6O4/c1-3-9-28-25-29-10-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-36-15-26(2,16-37-23)24(34)33-11-13-35-14-12-33/h3-8,10,23H,1,9,11-16H2,2H3,(H,31,32)(H,28,29,30)
• InChIKey: YDLZOFRFZNDZIO-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
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-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone (CID 22254755) is [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is C=CCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)N4CCOCC4)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]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

The InChIKey is YDLZOFRFZNDZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-3-9-28-25-29-10-8-19(30-25)21-20(17-4-6-18(27)7-5-17)31-22(32-21)23-36-15-26(2,16-37-23)24(34)33-11-13-35-14-12-33/h3-8,10,23H,1,9,11-16H2,2H3,(H,31,32)(H,28,29,30).

What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone?

[2-[4-(4-fluorophenyl)-5-[2-(prop-2-enylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 508.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 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]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22254755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).