4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid

C8H9FN4O3 — CID 66955159

IUPAC4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)O)cc1F
InChIInChI=1S/C8H9FN4O3/c1-12(2)4-10-6-5(9)3-13(8(15)16)7(14)11-6/h3-4H,1-2H3,(H,15,16)/b10-4+
InChIKeyHTSMGIIZDQYIEK-ONNFQVAWSA-N
MW228.18 g/mol
LogP0.13
Rot. Bonds2

About 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid

4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid (PubChem CID 66955159) has the molecular formula C8H9FN4O3 and a molecular weight of 228.18 g/mol. Its IUPAC name is 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid
PubChem CID66955159
Molecular FormulaC8H9FN4O3
Molecular Weight228.18 g/mol
Exact Mass228.07
IUPAC Name4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)O)cc1F
InChIInChI=1S/C8H9FN4O3/c1-12(2)4-10-6-5(9)3-13(8(15)16)7(14)11-6/h3-4H,1-2H3,(H,15,16)/b10-4+
InChIKeyHTSMGIIZDQYIEK-ONNFQVAWSA-N
XLogP0.13
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-fluoro-2-oxopyrimidine-1-carboxylic acid
CID 123217178

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid?
The IUPAC name of 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid (CID 66955159) is 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid.
What is the SMILES notation for 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid?
The canonical SMILES for 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid is CN(C)/C=N/c1nc(=O)n(C(=O)O)cc1F.
What is the InChIKey of 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid?
The InChIKey is HTSMGIIZDQYIEK-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9FN4O3/c1-12(2)4-10-6-5(9)3-13(8(15)16)7(14)11-6/h3-4H,1-2H3,(H,15,16)/b10-4+.
What are the key properties of 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid?
4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid has a molecular weight of 228.18 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylic acid is sourced from PubChem (CID 66955159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).