1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid

C12H15N3O5 — CID 64561085

IUPAC1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O5/c16-9-7(6-13-12(20)14-9)10(17)15-5-3-1-2-4-8(15)11(18)19/h6,8H,1-5H2,(H,18,19)(H2,13,14,16,20)
InChIKeyIZDUKSYBFVIRLS-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.47
Rot. Bonds2

About 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid

1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid (PubChem CID 64561085) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid
PubChem CID64561085
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O5/c16-9-7(6-13-12(20)14-9)10(17)15-5-3-1-2-4-8(15)11(18)19/h6,8H,1-5H2,(H,18,19)(H2,13,14,16,20)
InChIKeyIZDUKSYBFVIRLS-UHFFFAOYSA-N
XLogP-0.47
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid (CID 64561085) is 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid?
The InChIKey is IZDUKSYBFVIRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-9-7(6-13-12(20)14-9)10(17)15-5-3-1-2-4-8(15)11(18)19/h6,8H,1-5H2,(H,18,19)(H2,13,14,16,20).
What are the key properties of 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid?
1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64561085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).