5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione

C12H19N3O3 — CID 80643127

IUPAC5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCCCN(C)C)c1=O
InChIInChI=1S/C12H19N3O3/c1-9(16)10-8-13-12(18)15(11(10)17)7-5-4-6-14(2)3/h8H,4-7H2,1-3H3,(H,13,18)
InChIKeyUWHBGUACSZRVFZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.08
Rot. Bonds6

About 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione

5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione (PubChem CID 80643127) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione
PubChem CID80643127
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCCCN(C)C)c1=O
InChIInChI=1S/C12H19N3O3/c1-9(16)10-8-13-12(18)15(11(10)17)7-5-4-6-14(2)3/h8H,4-7H2,1-3H3,(H,13,18)
InChIKeyUWHBGUACSZRVFZ-UHFFFAOYSA-N
XLogP0.08
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione (CID 80643127) is 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCCCN(C)C)c1=O.
What is the InChIKey of 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is UWHBGUACSZRVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(16)10-8-13-12(18)15(11(10)17)7-5-4-6-14(2)3/h8H,4-7H2,1-3H3,(H,13,18).
What are the key properties of 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 253.30 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[4-(dimethylamino)butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).