2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one

C8H12N2O2 — CID 817310

IUPAC2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)7-9-5(11)4-6(12)10-7/h4H,1-3H3,(H2,9,10,11,12)
InChIKeyHRVWBFSYFICPAS-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.77
Rot. Bonds

About 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one

2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 817310) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID817310
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(O)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)7-9-5(11)4-6(12)10-7/h4H,1-3H3,(H2,9,10,11,12)
InChIKeyHRVWBFSYFICPAS-UHFFFAOYSA-N
XLogP0.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one (CID 817310) is 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one is CC(C)(C)c1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is HRVWBFSYFICPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)7-9-5(11)4-6(12)10-7/h4H,1-3H3,(H2,9,10,11,12).
What are the key properties of 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one?
2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 168.20 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 817310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).