1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid

C11H17N3O4 — CID 79875074

IUPAC1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCN(C)CCCCn1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-13(2)5-3-4-6-14-7-8(10(16)17)9(15)12-11(14)18/h7H,3-6H2,1-2H3,(H,16,17)(H,12,15,18)
InChIKeyVEDUIURMARRAEX-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.42
Rot. Bonds6

About 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 79875074) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID79875074
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCN(C)CCCCn1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-13(2)5-3-4-6-14-7-8(10(16)17)9(15)12-11(14)18/h7H,3-6H2,1-2H3,(H,16,17)(H,12,15,18)
InChIKeyVEDUIURMARRAEX-UHFFFAOYSA-N
XLogP-0.42
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
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 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 79875074) is 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid is CN(C)CCCCn1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is VEDUIURMARRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-13(2)5-3-4-6-14-7-8(10(16)17)9(15)12-11(14)18/h7H,3-6H2,1-2H3,(H,16,17)(H,12,15,18).
What are the key properties of 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 79875074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).