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

C14H20N2O — CID 136933999

IUPAC2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(C2=CCCCC2)cc(=O)[nH]1
InChIInChI=1S/C14H20N2O/c1-14(2,3)13-15-11(9-12(17)16-13)10-7-5-4-6-8-10/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyHGWIZYMAJWZULW-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.02
Rot. Bonds1

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

2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one (PubChem CID 136933999) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one
PubChem CID136933999
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(C2=CCCCC2)cc(=O)[nH]1
InChIInChI=1S/C14H20N2O/c1-14(2,3)13-15-11(9-12(17)16-13)10-7-5-4-6-8-10/h7,9H,4-6,8H2,1-3H3,(H,15,16,17)
InChIKeyHGWIZYMAJWZULW-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.02
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-(cyclohexen-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one (CID 136933999) is 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(C2=CCCCC2)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one?
The InChIKey is HGWIZYMAJWZULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)13-15-11(9-12(17)16-13)10-7-5-4-6-8-10/h7,9H,4-6,8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one has a molecular weight of 232.33 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(cyclohexen-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136933999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).