4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione

C16H17N3O3 — CID 159637511

IUPAC4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione
SMILES[2H]c1c([2H])c(N)c2c(=O)n(C3(C)CCC(=O)CC3=O)c(C([2H])([2H])[2H])nc2c1[2H]
InChIInChI=1S/C16H17N3O3/c1-9-18-12-5-3-4-11(17)14(12)15(22)19(9)16(2)7-6-10(20)8-13(16)21/h3-5H,6-8,17H2,1-2H3/i1D3,3D,4D,5D
InChIKeySAPYPCBPDRODNS-YFNZQJCKSA-N
MW305.37 g/mol
LogP1.32
Rot. Bonds2

About 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione

4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione (PubChem CID 159637511) has the molecular formula C16H17N3O3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione
PubChem CID159637511
Molecular FormulaC16H17N3O3
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione
SMILES[2H]c1c([2H])c(N)c2c(=O)n(C3(C)CCC(=O)CC3=O)c(C([2H])([2H])[2H])nc2c1[2H]
InChIInChI=1S/C16H17N3O3/c1-9-18-12-5-3-4-11(17)14(12)15(22)19(9)16(2)7-6-10(20)8-13(16)21/h3-5H,6-8,17H2,1-2H3/i1D3,3D,4D,5D
InChIKeySAPYPCBPDRODNS-YFNZQJCKSA-N
XLogP1.32
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione?
The IUPAC name of 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione (CID 159637511) is 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione.
What is the SMILES notation for 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione?
The canonical SMILES for 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione is [2H]c1c([2H])c(N)c2c(=O)n(C3(C)CCC(=O)CC3=O)c(C([2H])([2H])[2H])nc2c1[2H].
What is the InChIKey of 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione?
The InChIKey is SAPYPCBPDRODNS-YFNZQJCKSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-9-18-12-5-3-4-11(17)14(12)15(22)19(9)16(2)7-6-10(20)8-13(16)21/h3-5H,6-8,17H2,1-2H3/i1D3,3D,4D,5D.
What are the key properties of 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione?
4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione has a molecular weight of 305.37 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6,7,8-trideuterio-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]-4-methylcyclohexane-1,3-dione is sourced from PubChem (CID 159637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).