5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione

C12H17N3O3 — CID 80643350

IUPAC5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCN2CCCC2)c1=O
InChIInChI=1S/C12H17N3O3/c1-9(16)10-8-13-12(18)15(11(10)17)7-6-14-4-2-3-5-14/h8H,2-7H2,1H3,(H,13,18)
InChIKeyUNLAQLXQERSXPP-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.17
Rot. Bonds4

About 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643350) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione
PubChem CID80643350
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCN2CCCC2)c1=O
InChIInChI=1S/C12H17N3O3/c1-9(16)10-8-13-12(18)15(11(10)17)7-6-14-4-2-3-5-14/h8H,2-7H2,1H3,(H,13,18)
InChIKeyUNLAQLXQERSXPP-UHFFFAOYSA-N
XLogP-0.17
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione (CID 80643350) is 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCN2CCCC2)c1=O.
What is the InChIKey of 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is UNLAQLXQERSXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(16)10-8-13-12(18)15(11(10)17)7-6-14-4-2-3-5-14/h8H,2-7H2,1H3,(H,13,18).
What are the key properties of 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 251.29 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(2-pyrrolidin-1-ylethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).