6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one

C13H18N4O2S — CID 136901105

IUPAC6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCSC(CO)C(C)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2S/c1-7(11(6-18)20-2)15-13-16-10-4-3-8(14)5-9(10)12(19)17-13/h3-5,7,11,18H,6,14H2,1-2H3,(H2,15,16,17,19)
InChIKeyRSGQLAPGYFHNRS-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.03
Rot. Bonds5

About 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one

6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 136901105) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
PubChem CID136901105
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCSC(CO)C(C)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2S/c1-7(11(6-18)20-2)15-13-16-10-4-3-8(14)5-9(10)12(19)17-13/h3-5,7,11,18H,6,14H2,1-2H3,(H2,15,16,17,19)
InChIKeyRSGQLAPGYFHNRS-UHFFFAOYSA-N
XLogP1.03
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one (CID 136901105) is 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one is CSC(CO)C(C)Nc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is RSGQLAPGYFHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7(11(6-18)20-2)15-13-16-10-4-3-8(14)5-9(10)12(19)17-13/h3-5,7,11,18H,6,14H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 294.38 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136901105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).