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

C14H22N2O2 — CID 136730175

IUPAC4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(CC2CCCCO2)n1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)11-9-13(17)16-12(15-11)8-10-6-4-5-7-18-10/h9-10H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyXLHNBSPZTBASTJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.18
Rot. Bonds2

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

4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 136730175) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID136730175
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1cc(=O)[nH]c(CC2CCCCO2)n1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)11-9-13(17)16-12(15-11)8-10-6-4-5-7-18-10/h9-10H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyXLHNBSPZTBASTJ-UHFFFAOYSA-N
XLogP2.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730197
4-cyclopropyl-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 135975504
4-tert-butyl-2-(oxan-4-yl)-1H-pyrimidin-6-one
CID 136047911
4-tert-butyl-2-(oxan-3-yl)-1H-pyrimidin-6-one
CID 136067471
4-ethyl-5-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136067914
4-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136154692
4-tert-butyl-5-iodo-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136225037
4-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 136287886
4-(2-methylpropyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136298828
4-amino-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730161
4-methyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730171
2-(oxan-2-ylmethyl)-4-propyl-1H-pyrimidin-6-one
CID 136730173

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one (CID 136730175) is 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one is CC(C)(C)c1cc(=O)[nH]c(CC2CCCCO2)n1.
What is the InChIKey of 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is XLHNBSPZTBASTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)11-9-13(17)16-12(15-11)8-10-6-4-5-7-18-10/h9-10H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).