4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline

C25H17FN4O2S — CID 158716829

IUPAC4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline
SMILESO=S(=O)(Cc1ccncn1)c1ccc2c(-c3ccc(-c4cccc(F)c4)cc3)ncnc2c1
InChIInChI=1S/C25H17FN4O2S/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-23-9-8-22(13-24(23)29-16-30-25)33(31,32)14-21-10-11-27-15-28-21/h1-13,15-16H,14H2
InChIKeyWWWLHTBXSIJHPC-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.87
Rot. Bonds5

About 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline

4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline (PubChem CID 158716829) has the molecular formula C25H17FN4O2S and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline
PubChem CID158716829
Molecular FormulaC25H17FN4O2S
Molecular Weight456.50 g/mol
Exact Mass456.11
IUPAC Name4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline
SMILESO=S(=O)(Cc1ccncn1)c1ccc2c(-c3ccc(-c4cccc(F)c4)cc3)ncnc2c1
InChIInChI=1S/C25H17FN4O2S/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-23-9-8-22(13-24(23)29-16-30-25)33(31,32)14-21-10-11-27-15-28-21/h1-13,15-16H,14H2
InChIKeyWWWLHTBXSIJHPC-UHFFFAOYSA-N
XLogP4.87
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 164514641
CID 164514641
CID 45267733
CID 45267733
CID 45268615
CID 45268615
CID 45268625
CID 45268625
CID 45272831
CID 45272831
CID 45273803
CID 45273803
CID 91800632
CID 91800632
CID 162669712
CID 162669712
CID 162675823
CID 162675823
CID 164611283
CID 164611283
CID 117739915
CID 117739915
CID 164514720
CID 164514720

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline?
The IUPAC name of 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline (CID 158716829) is 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline.
What is the SMILES notation for 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline?
The canonical SMILES for 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline is O=S(=O)(Cc1ccncn1)c1ccc2c(-c3ccc(-c4cccc(F)c4)cc3)ncnc2c1.
What is the InChIKey of 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline?
The InChIKey is WWWLHTBXSIJHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O2S/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-23-9-8-22(13-24(23)29-16-30-25)33(31,32)14-21-10-11-27-15-28-21/h1-13,15-16H,14H2.
What are the key properties of 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline?
4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline has a molecular weight of 456.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)phenyl]-7-(pyrimidin-4-ylmethylsulfonyl)quinazoline is sourced from PubChem (CID 158716829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).