1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid

C13H17N3O4 — CID 64559921

IUPAC1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cn1cccnc1=O
InChIInChI=1S/C13H17N3O4/c17-11(9-15-7-4-6-14-13(15)20)16-8-3-1-2-5-10(16)12(18)19/h4,6-7,10H,1-3,5,8-9H2,(H,18,19)
InChIKeyWHAMHKIYLOWCAG-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.10
Rot. Bonds3

About 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid

1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid (PubChem CID 64559921) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid
PubChem CID64559921
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cn1cccnc1=O
InChIInChI=1S/C13H17N3O4/c17-11(9-15-7-4-6-14-13(15)20)16-8-3-1-2-5-10(16)12(18)19/h4,6-7,10H,1-3,5,8-9H2,(H,18,19)
InChIKeyWHAMHKIYLOWCAG-UHFFFAOYSA-N
XLogP0.10
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid (CID 64559921) is 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Cn1cccnc1=O.
What is the InChIKey of 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid?
The InChIKey is WHAMHKIYLOWCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-11(9-15-7-4-6-14-13(15)20)16-8-3-1-2-5-10(16)12(18)19/h4,6-7,10H,1-3,5,8-9H2,(H,18,19).
What are the key properties of 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid?
1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopyrimidin-1-yl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64559921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).