6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine

C19H21BrN4O2S — CID 171349714

IUPAC6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine
SMILES[H]N=[S@@](C)(=O)c1cccc(COc2cc3ncnc(NC(C)C)c3cc2Br)c1
InChIInChI=1S/C19H21BrN4O2S/c1-12(2)24-19-15-8-16(20)18(9-17(15)22-11-23-19)26-10-13-5-4-6-14(7-13)27(3,21)25/h4-9,11-12,21H,10H2,1-3H3,(H,22,23,24)/t27-/m0/s1
InChIKeyYPUPWFRURPESBZ-MHZLTWQESA-N
MW449.37 g/mol
LogP4.83
Rot. Bonds6

About 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine

6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine (PubChem CID 171349714) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine
PubChem CID171349714
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Name6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine
SMILES[H]N=[S@@](C)(=O)c1cccc(COc2cc3ncnc(NC(C)C)c3cc2Br)c1
InChIInChI=1S/C19H21BrN4O2S/c1-12(2)24-19-15-8-16(20)18(9-17(15)22-11-23-19)26-10-13-5-4-6-14(7-13)27(3,21)25/h4-9,11-12,21H,10H2,1-3H3,(H,22,23,24)/t27-/m0/s1
InChIKeyYPUPWFRURPESBZ-MHZLTWQESA-N
XLogP4.83
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine?
The IUPAC name of 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine (CID 171349714) is 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine.
What is the SMILES notation for 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine?
The canonical SMILES for 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine is [H]N=[S@@](C)(=O)c1cccc(COc2cc3ncnc(NC(C)C)c3cc2Br)c1.
What is the InChIKey of 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine?
The InChIKey is YPUPWFRURPESBZ-MHZLTWQESA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c1-12(2)24-19-15-8-16(20)18(9-17(15)22-11-23-19)26-10-13-5-4-6-14(7-13)27(3,21)25/h4-9,11-12,21H,10H2,1-3H3,(H,22,23,24)/t27-/m0/s1.
What are the key properties of 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine?
6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine has a molecular weight of 449.37 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[[3-(methylsulfonimidoyl)phenyl]methoxy]-N-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 171349714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).