4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide

C26H18F3N5O3S — CID 86687774

IUPAC4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H18F3N5O3S/c1-37-23-12-17(16-3-2-4-18(11-16)26(27,28)29)5-7-21(23)25-20-8-6-19(13-22(20)31-15-33-25)38(35,36)34-24-9-10-30-14-32-24/h2-15H,1H3,(H,30,32,34)
InChIKeyWBJCKWKCKWGVEO-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.58
Rot. Bonds6

About 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide

4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide (PubChem CID 86687774) has the molecular formula C26H18F3N5O3S and a molecular weight of 537.52 g/mol. Its IUPAC name is 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide.

Molecular Properties

Compound Name4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide
PubChem CID86687774
Molecular FormulaC26H18F3N5O3S
Molecular Weight537.52 g/mol
Exact Mass537.11
IUPAC Name4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H18F3N5O3S/c1-37-23-12-17(16-3-2-4-18(11-16)26(27,28)29)5-7-21(23)25-20-8-6-19(13-22(20)31-15-33-25)38(35,36)34-24-9-10-30-14-32-24/h2-15H,1H3,(H,30,32,34)
InChIKeyWBJCKWKCKWGVEO-UHFFFAOYSA-N
XLogP5.58
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide?
The IUPAC name of 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide (CID 86687774) is 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide.
What is the SMILES notation for 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide?
The canonical SMILES for 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide is COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide?
The InChIKey is WBJCKWKCKWGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3S/c1-37-23-12-17(16-3-2-4-18(11-16)26(27,28)29)5-7-21(23)25-20-8-6-19(13-22(20)31-15-33-25)38(35,36)34-24-9-10-30-14-32-24/h2-15H,1H3,(H,30,32,34).
What are the key properties of 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide?
4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide has a molecular weight of 537.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylquinazoline-7-sulfonamide is sourced from PubChem (CID 86687774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).