6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine

C23H20F2N4O2S — CID 164514720

IUPAC6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCc1ccc(F)cc1-c1cc2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2c(N)c1F
InChIInChI=1S/C23H20F2N4O2S/c1-13-3-6-15(24)9-17(13)18-10-20-19(22(26)21(18)25)11-27-23(29-20)28-16-7-4-14(5-8-16)12-32(2,30)31/h3-11H,12,26H2,1-2H3,(H,27,28,29)
InChIKeyJTFIQMWDIOXAMX-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.75
Rot. Bonds5

About 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine

6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (PubChem CID 164514720) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
PubChem CID164514720
Molecular FormulaC23H20F2N4O2S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCc1ccc(F)cc1-c1cc2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2c(N)c1F
InChIInChI=1S/C23H20F2N4O2S/c1-13-3-6-15(24)9-17(13)18-10-20-19(22(26)21(18)25)11-27-23(29-20)28-16-7-4-14(5-8-16)12-32(2,30)31/h3-11H,12,26H2,1-2H3,(H,27,28,29)
InChIKeyJTFIQMWDIOXAMX-UHFFFAOYSA-N
XLogP4.75
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (CID 164514720) is 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is Cc1ccc(F)cc1-c1cc2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2c(N)c1F.
What is the InChIKey of 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The InChIKey is JTFIQMWDIOXAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-13-3-6-15(24)9-17(13)18-10-20-19(22(26)21(18)25)11-27-23(29-20)28-16-7-4-14(5-8-16)12-32(2,30)31/h3-11H,12,26H2,1-2H3,(H,27,28,29).
What are the key properties of 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine has a molecular weight of 454.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(5-fluoro-2-methylphenyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).