6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one

C13H18N4O2 — CID 136984779

IUPAC6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCC(C)(CCO)Nc1cc2nc[nH]c(=O)c2cc1N
InChIInChI=1S/C13H18N4O2/c1-13(2,3-4-18)17-11-6-10-8(5-9(11)14)12(19)16-7-15-10/h5-7,17-18H,3-4,14H2,1-2H3,(H,15,16,19)
InChIKeyFJKDYMNBLODKBA-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.08
Rot. Bonds4

About 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one

6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 136984779) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
PubChem CID136984779
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCC(C)(CCO)Nc1cc2nc[nH]c(=O)c2cc1N
InChIInChI=1S/C13H18N4O2/c1-13(2,3-4-18)17-11-6-10-8(5-9(11)14)12(19)16-7-15-10/h5-7,17-18H,3-4,14H2,1-2H3,(H,15,16,19)
InChIKeyFJKDYMNBLODKBA-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
CID 136751771
5-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]pentanamide
CID 136880867
3-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]-N-ethylpropanamide
CID 136811945
6-amino-7-(2-cyclobutylethylamino)-3H-quinazolin-4-one
CID 136930473
6-amino-7-(2-ethylsulfinylethylamino)-3H-quinazolin-4-one
CID 136969146
6-amino-7-(4-propan-2-yloxybutylamino)-3H-quinazolin-4-one
CID 136690649
6-amino-7-[(1-ethoxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136824079
6-amino-7-[[2-(hydroxymethyl)cyclohexyl]amino]-3H-quinazolin-4-one
CID 136746805
6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one
CID 136697016
6-amino-7-[(1-methylpyrrolidin-2-yl)methylamino]-3H-quinazolin-4-one
CID 136731490
6-amino-7-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3H-quinazolin-4-one
CID 136819009

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one (CID 136984779) is 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one is CC(C)(CCO)Nc1cc2nc[nH]c(=O)c2cc1N.
What is the InChIKey of 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is FJKDYMNBLODKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3-4-18)17-11-6-10-8(5-9(11)14)12(19)16-7-15-10/h5-7,17-18H,3-4,14H2,1-2H3,(H,15,16,19).
What are the key properties of 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one?
6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 262.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136984779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).