4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid

C10H9N3O4 — CID 149254002

IUPAC4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid
SMILESO=C(O)C1=CCN2C=CN(C(=O)O)C=CC2=N1
InChIInChI=1S/C10H9N3O4/c14-9(15)7-1-3-12-5-6-13(10(16)17)4-2-8(12)11-7/h1-2,4-6H,3H2,(H,14,15)(H,16,17)
InChIKeyTUISXRZRLISAJA-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.65
Rot. Bonds1

About 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid

4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid (PubChem CID 149254002) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid.

Molecular Properties

Compound Name4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid
PubChem CID149254002
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid
SMILESO=C(O)C1=CCN2C=CN(C(=O)O)C=CC2=N1
InChIInChI=1S/C10H9N3O4/c14-9(15)7-1-3-12-5-6-13(10(16)17)4-2-8(12)11-7/h1-2,4-6H,3H2,(H,14,15)(H,16,17)
InChIKeyTUISXRZRLISAJA-UHFFFAOYSA-N
XLogP0.65
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid?
The IUPAC name of 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid (CID 149254002) is 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid.
What is the SMILES notation for 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid?
The canonical SMILES for 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid is O=C(O)C1=CCN2C=CN(C(=O)O)C=CC2=N1.
What is the InChIKey of 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid?
The InChIKey is TUISXRZRLISAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c14-9(15)7-1-3-12-5-6-13(10(16)17)4-2-8(12)11-7/h1-2,4-6H,3H2,(H,14,15)(H,16,17).
What are the key properties of 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid?
4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid has a molecular weight of 235.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyrimido[1,2-d][1,4]diazepine-2,8-dicarboxylic acid is sourced from PubChem (CID 149254002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).