8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid

C12H17N3O5 — CID 68654646

IUPAC8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c16-9(5-3-1-2-4-6-10(17)18)14-8-7-13-12(20)15-11(8)19/h7H,1-6H2,(H,14,16)(H,17,18)(H2,13,15,19,20)
InChIKeyDWULZWHZNLGFQZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.43
Rot. Bonds8

About 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid

8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid (PubChem CID 68654646) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid
PubChem CID68654646
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c16-9(5-3-1-2-4-6-10(17)18)14-8-7-13-12(20)15-11(8)19/h7H,1-6H2,(H,14,16)(H,17,18)(H2,13,15,19,20)
InChIKeyDWULZWHZNLGFQZ-UHFFFAOYSA-N
XLogP0.43
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.43
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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Frequently Asked Questions

What is the IUPAC name of 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid?
The IUPAC name of 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid (CID 68654646) is 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid?
The InChIKey is DWULZWHZNLGFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c16-9(5-3-1-2-4-6-10(17)18)14-8-7-13-12(20)15-11(8)19/h7H,1-6H2,(H,14,16)(H,17,18)(H2,13,15,19,20).
What are the key properties of 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid?
8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid is sourced from PubChem (CID 68654646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).