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

C16H28N2O — CID 135680891

IUPAC2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one
SMILESCCCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H28N2O/c1-8-9-10-11-17-13(16(5,6)7)12(14(19)18-11)15(2,3)4/h8-10H2,1-7H3,(H,17,18,19)
InChIKeyHMQABHVRELRTKY-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.71
Rot. Bonds3

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

2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one (PubChem CID 135680891) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one
PubChem CID135680891
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one
SMILESCCCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H28N2O/c1-8-9-10-11-17-13(16(5,6)7)12(14(19)18-11)15(2,3)4/h8-10H2,1-7H3,(H,17,18,19)
InChIKeyHMQABHVRELRTKY-UHFFFAOYSA-N
XLogP3.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Pyrimidinol, 5-decyl-2,6-dimethyl-
CID 135509307
2-(2-aminobutan-2-yl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136103350
2-(2-Aminobutan-2-yl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one
CID 136103408
2-(2-aminopropan-2-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136103413
2-n-Butyl-5,6-dimethylpyrimidin-4(3H)-one
CID 135625454
5-Butyl-2,4-dimethyl-1,6-dihydropyrimidin-6-one
CID 137313605
2-(2-aminobutan-2-yl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 135962963
2-(2-Aminobutan-2-yl)-5-ethyl-6-methyl-1,4-dihydropyrimidin-4-one hydrochloride
CID 136141170
5-methyl-2,4-bis(2-methylpropyl)-1H-pyrimidin-6-one
CID 137286790
5-butyl-2-cyclopropyl-4-methyl-1H-pyrimidin-6-one
CID 135418972
6-Methyl-5-(2-methylprop-2-en-1-yl)-2-(prop-2-en-1-yl)pyrimidin-4-ol
CID 135420403
3,5-Ditert-butyl-2,6-dimethylpyrimidin-4-one
CID 20709860

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one (CID 135680891) is 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one is CCCCc1nc(C(C)(C)C)c(C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one?
The InChIKey is HMQABHVRELRTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-8-9-10-11-17-13(16(5,6)7)12(14(19)18-11)15(2,3)4/h8-10H2,1-7H3,(H,17,18,19).
What are the key properties of 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one?
2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one has a molecular weight of 264.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,5-ditert-butyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135680891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).