3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol

C13H17N3O2S — CID 114370346

IUPAC3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol
SMILESCOCC(N)C(CO)Sc1ncnc2ccccc12
InChIInChI=1S/C13H17N3O2S/c1-18-7-10(14)12(6-17)19-13-9-4-2-3-5-11(9)15-8-16-13/h2-5,8,10,12,17H,6-7,14H2,1H3
InChIKeyULFQCGIVSHVVGC-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.06
Rot. Bonds6

About 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol

3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol (PubChem CID 114370346) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol
PubChem CID114370346
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol
SMILESCOCC(N)C(CO)Sc1ncnc2ccccc12
InChIInChI=1S/C13H17N3O2S/c1-18-7-10(14)12(6-17)19-13-9-4-2-3-5-11(9)15-8-16-13/h2-5,8,10,12,17H,6-7,14H2,1H3
InChIKeyULFQCGIVSHVVGC-UHFFFAOYSA-N
XLogP1.06
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol?
The IUPAC name of 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol (CID 114370346) is 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol.
What is the SMILES notation for 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol?
The canonical SMILES for 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol is COCC(N)C(CO)Sc1ncnc2ccccc12.
What is the InChIKey of 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol?
The InChIKey is ULFQCGIVSHVVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-18-7-10(14)12(6-17)19-13-9-4-2-3-5-11(9)15-8-16-13/h2-5,8,10,12,17H,6-7,14H2,1H3.
What are the key properties of 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol?
3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol has a molecular weight of 279.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-2-quinazolin-4-ylsulfanylbutan-1-ol is sourced from PubChem (CID 114370346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).