N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine

C19H21N3O2S — CID 11653306

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
SMILESCCSc1nc(NCc2cc(OC)cc(OC)c2)c2ccccc2n1
InChIInChI=1S/C19H21N3O2S/c1-4-25-19-21-17-8-6-5-7-16(17)18(22-19)20-12-13-9-14(23-2)11-15(10-13)24-3/h5-11H,4,12H2,1-3H3,(H,20,21,22)
InChIKeyXUGSROMOAJTQDV-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.37
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine

N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine (PubChem CID 11653306) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
PubChem CID11653306
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
SMILESCCSc1nc(NCc2cc(OC)cc(OC)c2)c2ccccc2n1
InChIInChI=1S/C19H21N3O2S/c1-4-25-19-21-17-8-6-5-7-16(17)18(22-19)20-12-13-9-14(23-2)11-15(10-13)24-3/h5-11H,4,12H2,1-3H3,(H,20,21,22)
InChIKeyXUGSROMOAJTQDV-UHFFFAOYSA-N
XLogP4.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine (CID 11653306) is N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine is CCSc1nc(NCc2cc(OC)cc(OC)c2)c2ccccc2n1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine?
The InChIKey is XUGSROMOAJTQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-4-25-19-21-17-8-6-5-7-16(17)18(22-19)20-12-13-9-14(23-2)11-15(10-13)24-3/h5-11H,4,12H2,1-3H3,(H,20,21,22).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine?
N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine has a molecular weight of 355.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine is sourced from PubChem (CID 11653306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).