2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid

C9H11N3O4 — CID 90986943

IUPAC2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid
SMILESO=C(O)N1CCc2[nH]c(=O)[nH]c(=O)c2CC1
InChIInChI=1S/C9H11N3O4/c13-7-5-1-3-12(9(15)16)4-2-6(5)10-8(14)11-7/h1-4H2,(H,15,16)(H2,10,11,13,14)
InChIKeyWBERAYCHSGFKAZ-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.86
Rot. Bonds

About 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid

2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid (PubChem CID 90986943) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid
PubChem CID90986943
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid
SMILESO=C(O)N1CCc2[nH]c(=O)[nH]c(=O)c2CC1
InChIInChI=1S/C9H11N3O4/c13-7-5-1-3-12(9(15)16)4-2-6(5)10-8(14)11-7/h1-4H2,(H,15,16)(H2,10,11,13,14)
InChIKeyWBERAYCHSGFKAZ-UHFFFAOYSA-N
XLogP-0.86
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid?
The IUPAC name of 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid (CID 90986943) is 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid?
The canonical SMILES for 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid is O=C(O)N1CCc2[nH]c(=O)[nH]c(=O)c2CC1.
What is the InChIKey of 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid?
The InChIKey is WBERAYCHSGFKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c13-7-5-1-3-12(9(15)16)4-2-6(5)10-8(14)11-7/h1-4H2,(H,15,16)(H2,10,11,13,14).
What are the key properties of 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid?
2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of -0.86, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-7-carboxylic acid is sourced from PubChem (CID 90986943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).