N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine

C17H16FN3OS — CID 18796785

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine
SMILESCOc1ccc(CNc2ncnc3ccc(SC)cc23)cc1F
InChIInChI=1S/C17H16FN3OS/c1-22-16-6-3-11(7-14(16)18)9-19-17-13-8-12(23-2)4-5-15(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,19,20,21)
InChIKeyOAZJURONLYELCO-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.11
Rot. Bonds5

About N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine

N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine (PubChem CID 18796785) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine
PubChem CID18796785
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine
SMILESCOc1ccc(CNc2ncnc3ccc(SC)cc23)cc1F
InChIInChI=1S/C17H16FN3OS/c1-22-16-6-3-11(7-14(16)18)9-19-17-13-8-12(23-2)4-5-15(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,19,20,21)
InChIKeyOAZJURONLYELCO-UHFFFAOYSA-N
XLogP4.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine (CID 18796785) is N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine is COc1ccc(CNc2ncnc3ccc(SC)cc23)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine?
The InChIKey is OAZJURONLYELCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-22-16-6-3-11(7-14(16)18)9-19-17-13-8-12(23-2)4-5-15(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine has a molecular weight of 329.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylsulfanylquinazolin-4-amine is sourced from PubChem (CID 18796785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).