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

C15H24N2O2 — CID 135759147

IUPAC5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
SMILESCCC(C)C1CC(=O)C(C2=NCCC(C)N2)=C(O)C1
InChIInChI=1S/C15H24N2O2/c1-4-9(2)11-7-12(18)14(13(19)8-11)15-16-6-5-10(3)17-15/h9-11,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyQELYZQYCJVJLBZ-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.60
Rot. Bonds3

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

5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one (PubChem CID 135759147) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
PubChem CID135759147
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one
SMILESCCC(C)C1CC(=O)C(C2=NCCC(C)N2)=C(O)C1
InChIInChI=1S/C15H24N2O2/c1-4-9(2)11-7-12(18)14(13(19)8-11)15-16-6-5-10(3)17-15/h9-11,18H,4-8H2,1-3H3,(H,16,17)
InChIKeyQELYZQYCJVJLBZ-UHFFFAOYSA-N
XLogP2.60
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one (CID 135759147) is 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one is CCC(C)C1CC(=O)C(C2=NCCC(C)N2)=C(O)C1.
What is the InChIKey of 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
The InChIKey is QELYZQYCJVJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-4-9(2)11-7-12(18)14(13(19)8-11)15-16-6-5-10(3)17-15/h9-11,18H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one?
5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-hydroxy-2-(6-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 135759147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).