3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one

C17H32N2O — CID 20872071

IUPAC3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one
SMILESCCCCN1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H32N2O/c1-9-10-11-19-12-18(8)14(17(5,6)7)13(15(19)20)16(2,3)4/h9-12H2,1-8H3
InChIKeyHHUCUFFHJRTGAJ-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.86
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one

3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one (PubChem CID 20872071) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one
PubChem CID20872071
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one
SMILESCCCCN1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H32N2O/c1-9-10-11-19-12-18(8)14(17(5,6)7)13(15(19)20)16(2,3)4/h9-12H2,1-8H3
InChIKeyHHUCUFFHJRTGAJ-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

5-Tert-butyl-1,3-diethyl-6-methylpyrimidine-2,4-dione
CID 102257172
1,3,6-Triethyl-5-methylpyrimidine-2,4-dione
CID 13029753
5,6-Ditert-butyl-1,3-dimethylpyrimidine-2,4-dione
CID 20871959
3-butyl-5,6-ditert-butyl-1-methyl-4H-pyrimidin-2-one
CID 20871983
2-butyl-5,6-ditert-butyl-1,3-dimethyl-2H-pyrimidin-4-one
CID 20872012
2-butyl-5,6-ditert-butyl-2,3-dihydro-1H-pyrimidin-4-one
CID 20872026
1-butyl-5,6-ditert-butyl-3-methyl-4H-1,3-diazepine-2,7-dione
CID 20872074
3-Butyl-5,6-ditert-butyl-1,2-dihydropyrimidin-4-one
CID 20872088
3-butyl-5,6-ditert-butyl-1H-pyrimidine-2,4-dione
CID 20872091
4-Butyl-6,7-ditert-butyl-1-methyl-2,3-dihydro-1,4-diazepin-5-one
CID 20872137
3-Butyl-5,6-ditert-butyl-1-methylpyrimidine-2,4-dione
CID 23402592
5,6-ditert-butyl-1,3-dimethyl-2-propyl-2H-pyrimidin-4-one
CID 23552330

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one (CID 20872071) is 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one is CCCCN1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one?
The InChIKey is HHUCUFFHJRTGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-9-10-11-19-12-18(8)14(17(5,6)7)13(15(19)20)16(2,3)4/h9-12H2,1-8H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one?
3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one has a molecular weight of 280.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1-methyl-2H-pyrimidin-4-one is sourced from PubChem (CID 20872071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).