6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one

C12H16N4O2 — CID 136751771

IUPAC6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
SMILESC[C@H](O)CCNc1cc2nc[nH]c(=O)c2cc1N
InChIInChI=1S/C12H16N4O2/c1-7(17)2-3-14-11-5-10-8(4-9(11)13)12(18)16-6-15-10/h4-7,14,17H,2-3,13H2,1H3,(H,15,16,18)/t7-/m0/s1
InChIKeyJJBANPIKEUTMGO-ZETCQYMHSA-N
MW248.29 g/mol
LogP0.69
Rot. Bonds4

About 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one

6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one (PubChem CID 136751771) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
PubChem CID136751771
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one
SMILESC[C@H](O)CCNc1cc2nc[nH]c(=O)c2cc1N
InChIInChI=1S/C12H16N4O2/c1-7(17)2-3-14-11-5-10-8(4-9(11)13)12(18)16-6-15-10/h4-7,14,17H,2-3,13H2,1H3,(H,15,16,18)/t7-/m0/s1
InChIKeyJJBANPIKEUTMGO-ZETCQYMHSA-N
XLogP0.69
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.69
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

5-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]pentanamide
CID 136880867
6-amino-7-(4-propan-2-yloxybutylamino)-3H-quinazolin-4-one
CID 136690649
3-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]-N-ethylpropanamide
CID 136811945
6-amino-7-(2-ethylsulfinylethylamino)-3H-quinazolin-4-one
CID 136969146
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
6-amino-7-(2-cyclobutylethylamino)-3H-quinazolin-4-one
CID 136930473
6-amino-7-[(4-hydroxy-2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136984779
6-amino-7-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3H-quinazolin-4-one
CID 136819009
6-amino-7-(3-pyrazol-1-ylpropylamino)-3H-quinazolin-4-one
CID 136824777
6-amino-7-[2-(oxolan-3-yl)ethylamino]-3H-quinazolin-4-one
CID 136791661
6-amino-7-[(1-ethoxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136824079
6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one
CID 136824779

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one (CID 136751771) is 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one is C[C@H](O)CCNc1cc2nc[nH]c(=O)c2cc1N.
What is the InChIKey of 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one?
The InChIKey is JJBANPIKEUTMGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(17)2-3-14-11-5-10-8(4-9(11)13)12(18)16-6-15-10/h4-7,14,17H,2-3,13H2,1H3,(H,15,16,18)/t7-/m0/s1.
What are the key properties of 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one?
6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one has a molecular weight of 248.29 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[[(3S)-3-hydroxybutyl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136751771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).