1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione

C26H43N3O4 — CID 160501446

IUPAC1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione
SMILESCC(C)(C)C1=CN(C(C)(C)C)C(=O)CC1=O.Cc1cn(C(C)(C)C)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C13H22N2O2.C13H21NO2/c1-9-8-14(12(2,3)4)11(17)15(10(9)16)13(5,6)7;1-12(2,3)9-8-14(13(4,5)6)11(16)7-10(9)15/h8H,1-7H3;8H,7H2,1-6H3
InChIKeyQRVJSNWEELKNMC-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.34
Rot. Bonds

About 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione

1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione (PubChem CID 160501446) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione
PubChem CID160501446
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Name1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione
SMILESCC(C)(C)C1=CN(C(C)(C)C)C(=O)CC1=O.Cc1cn(C(C)(C)C)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C13H22N2O2.C13H21NO2/c1-9-8-14(12(2,3)4)11(17)15(10(9)16)13(5,6)7;1-12(2,3)9-8-14(13(4,5)6)11(16)7-10(9)15/h8H,1-7H3;8H,7H2,1-6H3
InChIKeyQRVJSNWEELKNMC-UHFFFAOYSA-N
XLogP4.34
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione?
The IUPAC name of 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione (CID 160501446) is 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione.
What is the SMILES notation for 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione?
The canonical SMILES for 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione is CC(C)(C)C1=CN(C(C)(C)C)C(=O)CC1=O.Cc1cn(C(C)(C)C)c(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione?
The InChIKey is QRVJSNWEELKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.C13H21NO2/c1-9-8-14(12(2,3)4)11(17)15(10(9)16)13(5,6)7;1-12(2,3)9-8-14(13(4,5)6)11(16)7-10(9)15/h8H,1-7H3;8H,7H2,1-6H3.
What are the key properties of 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione?
1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione has a molecular weight of 461.65 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methylpyrimidine-2,4-dione;1,5-ditert-butylpyridine-2,4-dione is sourced from PubChem (CID 160501446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).