7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine

C19H19BrFN3OS — CID 171812173

IUPAC7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Br)c(OC(C)C)c3n2)ccc1F
InChIInChI=1S/C19H19BrFN3OS/c1-11(2)25-18-15(20)6-4-12-9-22-19(24-17(12)18)23-14-5-7-16(21)13(8-14)10-26-3/h4-9,11H,10H2,1-3H3,(H,22,23,24)
InChIKeyZWHYPNCBTOWGNI-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.93
Rot. Bonds6

About 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine

7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine (PubChem CID 171812173) has the molecular formula C19H19BrFN3OS and a molecular weight of 436.35 g/mol. Its IUPAC name is 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine
PubChem CID171812173
Molecular FormulaC19H19BrFN3OS
Molecular Weight436.35 g/mol
Exact Mass435.04
IUPAC Name7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine
SMILESCSCc1cc(Nc2ncc3ccc(Br)c(OC(C)C)c3n2)ccc1F
InChIInChI=1S/C19H19BrFN3OS/c1-11(2)25-18-15(20)6-4-12-9-22-19(24-17(12)18)23-14-5-7-16(21)13(8-14)10-26-3/h4-9,11H,10H2,1-3H3,(H,22,23,24)
InChIKeyZWHYPNCBTOWGNI-UHFFFAOYSA-N
XLogP5.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine?
The IUPAC name of 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine (CID 171812173) is 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine.
What is the SMILES notation for 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine?
The canonical SMILES for 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine is CSCc1cc(Nc2ncc3ccc(Br)c(OC(C)C)c3n2)ccc1F.
What is the InChIKey of 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine?
The InChIKey is ZWHYPNCBTOWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3OS/c1-11(2)25-18-15(20)6-4-12-9-22-19(24-17(12)18)23-14-5-7-16(21)13(8-14)10-26-3/h4-9,11H,10H2,1-3H3,(H,22,23,24).
What are the key properties of 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine?
7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine has a molecular weight of 436.35 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-fluoro-3-(methylsulfanylmethyl)phenyl]-8-propan-2-yloxyquinazolin-2-amine is sourced from PubChem (CID 171812173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).