2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid

C8H8N4O4 — CID 70320847

IUPAC2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nc(N=CN)n1
InChIInChI=1S/C8H8N4O4/c1-16-7(15)5-2-4(6(13)14)11-8(12-5)10-3-9/h2-3H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyYRCDFIRXVOWDLP-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.42
Rot. Bonds3

About 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid

2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid (PubChem CID 70320847) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid
PubChem CID70320847
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)O)nc(N=CN)n1
InChIInChI=1S/C8H8N4O4/c1-16-7(15)5-2-4(6(13)14)11-8(12-5)10-3-9/h2-3H,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyYRCDFIRXVOWDLP-UHFFFAOYSA-N
XLogP-0.42
TPSA127.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid (CID 70320847) is 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid is COC(=O)c1cc(C(=O)O)nc(N=CN)n1.
What is the InChIKey of 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid?
The InChIKey is YRCDFIRXVOWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4/c1-16-7(15)5-2-4(6(13)14)11-8(12-5)10-3-9/h2-3H,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid?
2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid has a molecular weight of 224.18 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylideneamino)-6-methoxycarbonylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 70320847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).