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

C18H22N2O — CID 136770161

IUPAC2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2ccc(C3CCC3)cc2)cc(=O)[nH]1
InChIInChI=1S/C18H22N2O/c1-18(2,3)17-19-15(11-16(21)20-17)14-9-7-13(8-10-14)12-5-4-6-12/h7-12H,4-6H2,1-3H3,(H,19,20,21)
InChIKeyHJERPDKPFXGMTC-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.00
Rot. Bonds2

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

2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one (PubChem CID 136770161) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one
PubChem CID136770161
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(-c2ccc(C3CCC3)cc2)cc(=O)[nH]1
InChIInChI=1S/C18H22N2O/c1-18(2,3)17-19-15(11-16(21)20-17)14-9-7-13(8-10-14)12-5-4-6-12/h7-12H,4-6H2,1-3H3,(H,19,20,21)
InChIKeyHJERPDKPFXGMTC-UHFFFAOYSA-N
XLogP4.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one (CID 136770161) is 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(-c2ccc(C3CCC3)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one?
The InChIKey is HJERPDKPFXGMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(2,3)17-19-15(11-16(21)20-17)14-9-7-13(8-10-14)12-5-4-6-12/h7-12H,4-6H2,1-3H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one has a molecular weight of 282.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136770161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).