1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione

C15H11F3N4O3 — CID 15435249

IUPAC1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCOc1cccc2nc(C(F)(F)F)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C15H11F3N4O3/c1-7-6-10(23)22(13(7)24)21-12-11-8(4-3-5-9(11)25-2)19-14(20-12)15(16,17)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyQUNDTWAVFFGEKW-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.30
Rot. Bonds3

About 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 15435249) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID15435249
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC Name1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCOc1cccc2nc(C(F)(F)F)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C15H11F3N4O3/c1-7-6-10(23)22(13(7)24)21-12-11-8(4-3-5-9(11)25-2)19-14(20-12)15(16,17)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyQUNDTWAVFFGEKW-UHFFFAOYSA-N
XLogP2.30
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 15435249) is 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione is COc1cccc2nc(C(F)(F)F)nc(NN3C(=O)C=C(C)C3=O)c12.
What is the InChIKey of 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is QUNDTWAVFFGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c1-7-6-10(23)22(13(7)24)21-12-11-8(4-3-5-9(11)25-2)19-14(20-12)15(16,17)18/h3-6H,1-2H3,(H,19,20,21).
What are the key properties of 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 352.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 15435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).