JABUMYCRDRVDQY-UHFFFAOYSA-N

C₂₂H₂₀F₂N₆O₄ — CID 23153547

About JABUMYCRDRVDQY-UHFFFAOYSA-N

JABUMYCRDRVDQY-UHFFFAOYSA-N (PubChem CID 23153547) has the molecular formula C₂₂H₂₀F₂N₆O₄ and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: JABUMYCRDRVDQY-UHFFFAOYSA-N
• PubChem CID: 23153547
• Molecular Formula: C₂₂H₂₀F₂N₆O₄
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
• SMILES: CN(C)C(=O)Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ncn1
• InChI: InChI=1S/C22H20F2N6O4/c1-30(2)22(33)28-18-11-20(26-12-25-18)34-17-8-7-15(10-16(17)24)27-21(32)29-19(31)9-13-3-5-14(23)6-4-13/h3-8,10-12H,9H2,1-2H3,(H,25,26,28,33)(H2,27,29,31,32)
• InChIKey: JABUMYCRDRVDQY-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of JABUMYCRDRVDQY-UHFFFAOYSA-N?

The IUPAC name of JABUMYCRDRVDQY-UHFFFAOYSA-N (CID 23153547) is N-[[4-[6-(dimethylcarbamoylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for JABUMYCRDRVDQY-UHFFFAOYSA-N?

The canonical SMILES for JABUMYCRDRVDQY-UHFFFAOYSA-N is CN(C)C(=O)Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ncn1.

What is the InChIKey of JABUMYCRDRVDQY-UHFFFAOYSA-N?

The InChIKey is JABUMYCRDRVDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4/c1-30(2)22(33)28-18-11-20(26-12-25-18)34-17-8-7-15(10-16(17)24)27-21(32)29-19(31)9-13-3-5-14(23)6-4-13/h3-8,10-12H,9H2,1-2H3,(H,25,26,28,33)(H2,27,29,31,32).

What are the key properties of JABUMYCRDRVDQY-UHFFFAOYSA-N?

JABUMYCRDRVDQY-UHFFFAOYSA-N has a molecular weight of 470.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for JABUMYCRDRVDQY-UHFFFAOYSA-N is sourced from PubChem (CID 23153547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23153547 — identifiers, structure, computed properties (public domain)

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