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

C13H18N4O2 — CID 136809282

IUPAC6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCC(CO)C(C)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2/c1-7(6-18)8(2)15-13-16-11-4-3-9(14)5-10(11)12(19)17-13/h3-5,7-8,18H,6,14H2,1-2H3,(H2,15,16,17,19)
InChIKeyJWHWRGFHTDLCJE-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.93
Rot. Bonds4

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

6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 136809282) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
PubChem CID136809282
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCC(CO)C(C)Nc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H18N4O2/c1-7(6-18)8(2)15-13-16-11-4-3-9(14)5-10(11)12(19)17-13/h3-5,7-8,18H,6,14H2,1-2H3,(H2,15,16,17,19)
InChIKeyJWHWRGFHTDLCJE-UHFFFAOYSA-N
XLogP0.93
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one (CID 136809282) is 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one is CC(CO)C(C)Nc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is JWHWRGFHTDLCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-7(6-18)8(2)15-13-16-11-4-3-9(14)5-10(11)12(19)17-13/h3-5,7-8,18H,6,14H2,1-2H3,(H2,15,16,17,19).
What are the key properties of 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 262.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).