[3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate

C20H28N2O5 — CID 21496687

IUPAC[3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)n1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2
InChIInChI=1S/C20H28N2O5/c1-13(23)27-12-20(2,3)18(25)22-16-11-7-10-15(16)17(24)21(19(22)26)14-8-5-4-6-9-14/h14H,4-12H2,1-3H3
InChIKeyMPLJPSGBCOTXJE-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.23
Rot. Bonds4

About [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate

[3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate (PubChem CID 21496687) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate
PubChem CID21496687
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name[3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate
SMILESCC(=O)OCC(C)(C)C(=O)n1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2
InChIInChI=1S/C20H28N2O5/c1-13(23)27-12-20(2,3)18(25)22-16-11-7-10-15(16)17(24)21(19(22)26)14-8-5-4-6-9-14/h14H,4-12H2,1-3H3
InChIKeyMPLJPSGBCOTXJE-UHFFFAOYSA-N
XLogP2.23
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate with MolForge

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Related Compounds

3-cyclohexyl-1-propanoyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-dione
CID 21561831
ethyl 2-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)acetate
CID 39855324

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate?
The IUPAC name of [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate (CID 21496687) is [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate.
What is the SMILES notation for [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate?
The canonical SMILES for [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate is CC(=O)OCC(C)(C)C(=O)n1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2.
What is the InChIKey of [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate?
The InChIKey is MPLJPSGBCOTXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-13(23)27-12-20(2,3)18(25)22-16-11-7-10-15(16)17(24)21(19(22)26)14-8-5-4-6-9-14/h14H,4-12H2,1-3H3.
What are the key properties of [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate?
[3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate has a molecular weight of 376.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclohexyl-2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)-2,2-dimethyl-3-oxopropyl] acetate is sourced from PubChem (CID 21496687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).