4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione

C15H15N3O3 — CID 159872549

IUPAC4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
SMILES[2H]c1cc(N)c2c(=O)n(C3CCC(=O)CC3=O)c(C([2H])[2H])nc2c1[2H]
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/i1D2,2D,4D
InChIKeyNSMXTYLULUVQLE-PIIQDYIXSA-N
MW289.33 g/mol
LogP1.15
Rot. Bonds2

About 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione

4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione (PubChem CID 159872549) has the molecular formula C15H15N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
PubChem CID159872549
Molecular FormulaC15H15N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
SMILES[2H]c1cc(N)c2c(=O)n(C3CCC(=O)CC3=O)c(C([2H])[2H])nc2c1[2H]
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/i1D2,2D,4D
InChIKeyNSMXTYLULUVQLE-PIIQDYIXSA-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 ≤ 500289.33
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'}

Analyze 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[5-amino-6,7,8-trideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 158844427
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-6,7,8-trideuterio-2-methyl-4-oxoquinazolin-3-yl)cyclohexane-1,3-dione
CID 159872530
4-(5-amino-7,8-dideuterio-2-methyl-4-oxoquinazolin-3-yl)-5,5-dideuteriocyclohexane-1,3-dione
CID 148685805
4-(5-amino-7,8-dideuterio-2-methyl-4-oxoquinazolin-3-yl)-6-deuteriocyclohexane-1,3-dione
CID 148685801
4-[5-amino-6,8-dideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 148685784
4-[5-amino-7,8-dideuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-5,6-dideuteriocyclohexane-1,3-dione
CID 159872613
4-[5-amino-6,7,8-trideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]-5,5,6-trideuteriocyclohexane-1,3-dione
CID 148685913
4-[5-amino-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]-6-deuteriocyclohexane-1,3-dione
CID 148685894
4-[5-amino-8-deuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-6-deuteriocyclohexane-1,3-dione
CID 148685823
4-[5-amino-6,7-dideuterio-2-(deuteriomethyl)-4-oxoquinazolin-3-yl]-5-deuteriocyclohexane-1,3-dione
CID 148685882
4-(5-amino-7,8-dideuterio-2-methyl-4-oxoquinazolin-3-yl)-4,6,6-trideuteriocyclohexane-1,3-dione
CID 148685837

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione (CID 159872549) is 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione is [2H]c1cc(N)c2c(=O)n(C3CCC(=O)CC3=O)c(C([2H])[2H])nc2c1[2H].
What is the InChIKey of 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
The InChIKey is NSMXTYLULUVQLE-PIIQDYIXSA-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/i1D2,2D,4D.
What are the key properties of 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione?
4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione has a molecular weight of 289.33 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 4-[5-amino-7,8-dideuterio-2-(dideuteriomethyl)-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159872549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).