VDZGWBUYMITWTC-UHFFFAOYSA-N

C₉H₁₁Cl₂F₂N₃O₃S — CID 137408010

About VDZGWBUYMITWTC-UHFFFAOYSA-N

VDZGWBUYMITWTC-UHFFFAOYSA-N (PubChem CID 137408010) has the molecular formula C₉H₁₁Cl₂F₂N₃O₃S and a molecular weight of 350.17 g/mol. Its IUPAC name is [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate.

Molecular Properties

• Compound Name: VDZGWBUYMITWTC-UHFFFAOYSA-N
• PubChem CID: 137408010
• Molecular Formula: C₉H₁₁Cl₂F₂N₃O₃S
• Molecular Weight: 350.17 g/mol
• Exact Mass: 348.99
• IUPAC Name: [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate
• SMILES: CS(=O)(=O)OCCC(Nc1nc(Cl)ncc1Cl)C(F)F
• InChI: InChI=1S/C9H11Cl2F2N3O3S/c1-20(17,18)19-3-2-6(7(12)13)15-8-5(10)4-14-9(11)16-8/h4,6-7H,2-3H2,1H3,(H,14,15,16)
• InChIKey: VDZGWBUYMITWTC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.17
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of VDZGWBUYMITWTC-UHFFFAOYSA-N (CID 137408010) is [3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutyl] methanesulfonate.

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

The canonical SMILES for VDZGWBUYMITWTC-UHFFFAOYSA-N is CS(=O)(=O)OCCC(Nc1nc(Cl)ncc1Cl)C(F)F.

What is the InChIKey of VDZGWBUYMITWTC-UHFFFAOYSA-N?

The InChIKey is VDZGWBUYMITWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2F2N3O3S/c1-20(17,18)19-3-2-6(7(12)13)15-8-5(10)4-14-9(11)16-8/h4,6-7H,2-3H2,1H3,(H,14,15,16).

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

VDZGWBUYMITWTC-UHFFFAOYSA-N has a molecular weight of 350.17 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for VDZGWBUYMITWTC-UHFFFAOYSA-N is sourced from PubChem (CID 137408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137408010 — identifiers, structure, computed properties (public domain)

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