YMVCBXHEDXLHRQ-UHFFFAOYSA-N

C₁₅H₁₃ClF₃N₅O₂S — CID 130419524

About YMVCBXHEDXLHRQ-UHFFFAOYSA-N

YMVCBXHEDXLHRQ-UHFFFAOYSA-N (PubChem CID 130419524) has the molecular formula C₁₅H₁₃ClF₃N₅O₂S and a molecular weight of 419.82 g/mol. Its IUPAC name is 1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

• Compound Name: YMVCBXHEDXLHRQ-UHFFFAOYSA-N
• PubChem CID: 130419524
• Molecular Formula: C₁₅H₁₃ClF₃N₅O₂S
• Molecular Weight: 419.82 g/mol
• Exact Mass: 419.04
• IUPAC Name: 1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
• SMILES: CCNc1nc(Nc2sc(C34CC3COC4=O)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C15H13ClF3N5O2S/c1-2-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24)
• InChIKey: YMVCBXHEDXLHRQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.82
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of YMVCBXHEDXLHRQ-UHFFFAOYSA-N (CID 130419524) is 1-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one.

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

The canonical SMILES for YMVCBXHEDXLHRQ-UHFFFAOYSA-N is CCNc1nc(Nc2sc(C34CC3COC4=O)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of YMVCBXHEDXLHRQ-UHFFFAOYSA-N?

The InChIKey is YMVCBXHEDXLHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O2S/c1-2-20-9-7(15(17,18)19)4-21-13(23-9)24-10-8(16)22-11(27-10)14-3-6(14)5-26-12(14)25/h4,6H,2-3,5H2,1H3,(H2,20,21,23,24).

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

YMVCBXHEDXLHRQ-UHFFFAOYSA-N has a molecular weight of 419.82 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for YMVCBXHEDXLHRQ-UHFFFAOYSA-N is sourced from PubChem (CID 130419524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130419524 — identifiers, structure, computed properties (public domain)

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