1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione

C12H14N2O3 — CID 14870002

IUPAC1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione
SMILESCn1cc(C2=CC(=O)CCC2)c(=O)n(C)c1=O
InChIInChI=1S/C12H14N2O3/c1-13-7-10(11(16)14(2)12(13)17)8-4-3-5-9(15)6-8/h6-7H,3-5H2,1-2H3
InChIKeySFGPIEOGAXXWMG-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.22
Rot. Bonds1

About 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione

1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione (PubChem CID 14870002) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione
PubChem CID14870002
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione
SMILESCn1cc(C2=CC(=O)CCC2)c(=O)n(C)c1=O
InChIInChI=1S/C12H14N2O3/c1-13-7-10(11(16)14(2)12(13)17)8-4-3-5-9(15)6-8/h6-7H,3-5H2,1-2H3
InChIKeySFGPIEOGAXXWMG-UHFFFAOYSA-N
XLogP0.22
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione (CID 14870002) is 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione is Cn1cc(C2=CC(=O)CCC2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione?
The InChIKey is SFGPIEOGAXXWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-7-10(11(16)14(2)12(13)17)8-4-3-5-9(15)6-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione?
1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione has a molecular weight of 234.25 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-oxocyclohexen-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 14870002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).