2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H22N2O2 — CID 135759162

IUPAC2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC1CCN=C(C2=C(O)CC(C)(C)CC2=O)N1
InChIInChI=1S/C14H22N2O2/c1-4-9-5-6-15-13(16-9)12-10(17)7-14(2,3)8-11(12)18/h9,17H,4-8H2,1-3H3,(H,15,16)
InChIKeySYYDLEFXXTXHDV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.36
Rot. Bonds2

About 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135759162) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135759162
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC1CCN=C(C2=C(O)CC(C)(C)CC2=O)N1
InChIInChI=1S/C14H22N2O2/c1-4-9-5-6-15-13(16-9)12-10(17)7-14(2,3)8-11(12)18/h9,17H,4-8H2,1-3H3,(H,15,16)
InChIKeySYYDLEFXXTXHDV-UHFFFAOYSA-N
XLogP2.36
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135759162) is 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC1CCN=C(C2=C(O)CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is SYYDLEFXXTXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-9-5-6-15-13(16-9)12-10(17)7-14(2,3)8-11(12)18/h9,17H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).