3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one

C12H18N2O2 — CID 135413005

IUPAC3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NCCCN2)=C(O)C1
InChIInChI=1S/C12H18N2O2/c1-12(2)6-8(15)10(9(16)7-12)11-13-4-3-5-14-11/h15H,3-7H2,1-2H3,(H,13,14)
InChIKeyXUCTWYLYPIUPEX-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.58
Rot. Bonds1

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

3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one (PubChem CID 135413005) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
PubChem CID135413005
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C2=NCCCN2)=C(O)C1
InChIInChI=1S/C12H18N2O2/c1-12(2)6-8(15)10(9(16)7-12)11-13-4-3-5-14-11/h15H,3-7H2,1-2H3,(H,13,14)
InChIKeyXUCTWYLYPIUPEX-UHFFFAOYSA-N
XLogP1.58
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Imidazolidin-2-ylidene-5,5-dimethylcyclohexane-1,3-dione
CID 135499053
2-(2-Imidazolidinylidene)-1,3-cyclohexanedione
CID 135727308
3-Hydroxy-5,5-dimethyl-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
CID 135759136
5-(1-Methylethyl)-2-(2-imidazolidinylidene)-1,3-cyclohexanedione
CID 135759137
3-Hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohex-2-en-1-one
CID 135759140
5-butan-2-yl-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxycyclohex-2-en-1-one
CID 135759145
5-Butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
CID 135759147
2-(6-Ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
CID 135759148
2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxy-5-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 135759150
2-(6-Ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135759162
3-Hydroxy-5-methyl-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-propan-2-ylcyclohex-2-en-1-one
CID 135759164
2-(4,6-Dimethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-3-hydroxy-5-propan-2-ylcyclohex-2-en-1-one
CID 136429053

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one (CID 135413005) is 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(C2=NCCCN2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
The InChIKey is XUCTWYLYPIUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2)6-8(15)10(9(16)7-12)11-13-4-3-5-14-11/h15H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one has a molecular weight of 222.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135413005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).