6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione

C15H15N3O3 — CID 159872471

IUPAC6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione
SMILES[2H]c1cc([2H])c2nc(C([2H])([2H])[2H])n(C3CC([2H])([2H])C(=O)CC3=O)c(=O)c2c1N
InChIInChI=1S/C15H15N3O3/c1-8-17-11-4-2-3-10(16)14(11)15(21)18(8)12-6-5-9(19)7-13(12)20/h2-4,12H,5-7,16H2,1H3/i1D3,3D,4D,5D2
InChIKeyNSMXTYLULUVQLE-JMBUJOEJSA-N
MW292.35 g/mol
LogP1.15
Rot. Bonds2

About 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione

6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione (PubChem CID 159872471) has the molecular formula C15H15N3O3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione.

Molecular Properties

Compound Name6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione
PubChem CID159872471
Molecular FormulaC15H15N3O3
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione
SMILES[2H]c1cc([2H])c2nc(C([2H])([2H])[2H])n(C3CC([2H])([2H])C(=O)CC3=O)c(=O)c2c1N
InChIInChI=1S/C15H15N3O3/c1-8-17-11-4-2-3-10(16)14(11)15(21)18(8)12-6-5-9(19)7-13(12)20/h2-4,12H,5-7,16H2,1H3/i1D3,3D,4D,5D2
InChIKeyNSMXTYLULUVQLE-JMBUJOEJSA-N
XLogP1.15
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 148685784
(4S)-4-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,6,6-trideuteriocyclohexane-1,3-dione
CID 159375466
4-[5-amino-8-deuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-5,5,6-trideuteriocyclohexane-1,3-dione
CID 159872482
4-[5-amino-6-deuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-6-deuteriocyclohexane-1,3-dione
CID 159872618
4-[5-amino-8-deuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-6-deuteriocyclohexane-1,3-dione
CID 148685823
4-(5-amino-6,8-dideuterio-2-methyl-4-oxoquinazolin-3-yl)-4,5,5-trideuteriocyclohexane-1,3-dione
CID 148685879
6-[5-amino-6,7,8-trideuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-4,4,5-trideuteriocyclohexane-1,3-dione
CID 159872562
4-[5-amino-6,7,8-trideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 158844427
4-(5-amino-6,7,8-trideuterio-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 159872530
4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,5,5-trideuteriocyclohexane-1,3-dione
CID 159872575
6-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]-4,4,5,5-tetradeuteriocyclohexane-1,3-dione
CID 148685903
4-(5-amino-8-deuterio-2-methyl-4-oxoquinazolin-3-yl)-5,5,6-trideuteriocyclohexane-1,3-dione
CID 159872683

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione?
The IUPAC name of 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione (CID 159872471) is 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione.
What is the SMILES notation for 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione?
The canonical SMILES for 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione is [2H]c1cc([2H])c2nc(C([2H])([2H])[2H])n(C3CC([2H])([2H])C(=O)CC3=O)c(=O)c2c1N.
What is the InChIKey of 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione?
The InChIKey is NSMXTYLULUVQLE-JMBUJOEJSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-8-17-11-4-2-3-10(16)14(11)15(21)18(8)12-6-5-9(19)7-13(12)20/h2-4,12H,5-7,16H2,1H3/i1D3,3D,4D,5D2.
What are the key properties of 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione?
6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione has a molecular weight of 292.35 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4,4-dideuteriocyclohexane-1,3-dione is sourced from PubChem (CID 159872471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).