4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one

C12H20N2O2 — CID 136745752

IUPAC4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one
SMILESCCOCCc1nc(C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-5-16-7-6-10-13-9(12(2,3)4)8-11(15)14-10/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyNIMULTXKILSPKZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.65
Rot. Bonds4

About 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one

4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one (PubChem CID 136745752) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one
PubChem CID136745752
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one
SMILESCCOCCc1nc(C(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C12H20N2O2/c1-5-16-7-6-10-13-9(12(2,3)4)8-11(15)14-10/h8H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyNIMULTXKILSPKZ-UHFFFAOYSA-N
XLogP1.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one (CID 136745752) is 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one is CCOCCc1nc(C(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one?
The InChIKey is NIMULTXKILSPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-16-7-6-10-13-9(12(2,3)4)8-11(15)14-10/h8H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one has a molecular weight of 224.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-ethoxyethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136745752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).