5-amino-1H-pyrimidine-2,4-dione;octanoic acid

C12H21N3O4 — CID 175319920

IUPAC5-amino-1H-pyrimidine-2,4-dione;octanoic acid
SMILESCCCCCCCC(=O)O.Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H16O2.C4H5N3O2/c1-2-3-4-5-6-7-8(9)10;5-2-1-6-4(9)7-3(2)8/h2-7H2,1H3,(H,9,10);1H,5H2,(H2,6,7,8,9)
InChIKeyWLDDBJKUJOOWCV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.08
Rot. Bonds6

About 5-amino-1H-pyrimidine-2,4-dione;octanoic acid

5-amino-1H-pyrimidine-2,4-dione;octanoic acid (PubChem CID 175319920) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-amino-1H-pyrimidine-2,4-dione;octanoic acid.

Molecular Properties

Compound Name5-amino-1H-pyrimidine-2,4-dione;octanoic acid
PubChem CID175319920
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name5-amino-1H-pyrimidine-2,4-dione;octanoic acid
SMILESCCCCCCCC(=O)O.Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H16O2.C4H5N3O2/c1-2-3-4-5-6-7-8(9)10;5-2-1-6-4(9)7-3(2)8/h2-7H2,1H3,(H,9,10);1H,5H2,(H2,6,7,8,9)
InChIKeyWLDDBJKUJOOWCV-UHFFFAOYSA-N
XLogP1.08
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1H-pyrimidine-2,4-dione;hexadecanoic acid
CID 67724467
8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid
CID 68654646
5-fluoro-1H-pyrimidine-2,4-dione;tetradecanoic acid
CID 70145826
5-methyl-1H-pyrimidine-2,4-dione;octadecanoic acid
CID 161078720
(5-Amino-2,4-dioxopyrimidin-1-yl) octanoate
CID 175319919
7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
CID 24703343
7-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]heptanoic acid
CID 28791175
7-[[2-(3-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]heptanoic acid
CID 119227243
8-[[2-(3-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]octanoic acid
CID 120242058
8-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]octanoic acid
CID 120242617

Frequently Asked Questions

What is the IUPAC name of 5-amino-1H-pyrimidine-2,4-dione;octanoic acid?
The IUPAC name of 5-amino-1H-pyrimidine-2,4-dione;octanoic acid (CID 175319920) is 5-amino-1H-pyrimidine-2,4-dione;octanoic acid.
What is the SMILES notation for 5-amino-1H-pyrimidine-2,4-dione;octanoic acid?
The canonical SMILES for 5-amino-1H-pyrimidine-2,4-dione;octanoic acid is CCCCCCCC(=O)O.Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-amino-1H-pyrimidine-2,4-dione;octanoic acid?
The InChIKey is WLDDBJKUJOOWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H5N3O2/c1-2-3-4-5-6-7-8(9)10;5-2-1-6-4(9)7-3(2)8/h2-7H2,1H3,(H,9,10);1H,5H2,(H2,6,7,8,9).
What are the key properties of 5-amino-1H-pyrimidine-2,4-dione;octanoic acid?
5-amino-1H-pyrimidine-2,4-dione;octanoic acid has a molecular weight of 271.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1H-pyrimidine-2,4-dione;octanoic acid is sourced from PubChem (CID 175319920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).