N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H21N5O4 — CID 122313939

About N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122313939) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 122313939
• Molecular Formula: C24H21N5O4
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.16
• IUPAC Name: N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ncn(-c2cc(Oc3ccc(NC(=O)C4COc5ccccc5O4)cc3)ncn2)c1C
• InChI: InChI=1S/C24H21N5O4/c1-15-16(2)29(14-27-15)22-11-23(26-13-25-22)32-18-9-7-17(8-10-18)28-24(30)21-12-31-19-5-3-4-6-20(19)33-21/h3-11,13-14,21H,12H2,1-2H3,(H,28,30)
• InChIKey: WBUGQCNKQOGBID-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122313939) is N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ncn(-c2cc(Oc3ccc(NC(=O)C4COc5ccccc5O4)cc3)ncn2)c1C.

What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is WBUGQCNKQOGBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-15-16(2)29(14-27-15)22-11-23(26-13-25-22)32-18-9-7-17(8-10-18)28-24(30)21-12-31-19-5-3-4-6-20(19)33-21/h3-11,13-14,21H,12H2,1-2H3,(H,28,30).

What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122313939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).