pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate

C13H19FN4O3 — CID 58138304

IUPACpentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESCCCCCOC(=O)n1cc(F)c(/N=C/N(C)C)nc1=O
InChIInChI=1S/C13H19FN4O3/c1-4-5-6-7-21-13(20)18-8-10(14)11(16-12(18)19)15-9-17(2)3/h8-9H,4-7H2,1-3H3/b15-9+
InChIKeyIIDXNYLBKZDAST-OQLLNIDSSA-N
MW298.32 g/mol
LogP1.78
Rot. Bonds6

About pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate

pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate (PubChem CID 58138304) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namepentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
PubChem CID58138304
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Namepentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESCCCCCOC(=O)n1cc(F)c(/N=C/N(C)C)nc1=O
InChIInChI=1S/C13H19FN4O3/c1-4-5-6-7-21-13(20)18-8-10(14)11(16-12(18)19)15-9-17(2)3/h8-9H,4-7H2,1-3H3/b15-9+
InChIKeyIIDXNYLBKZDAST-OQLLNIDSSA-N
XLogP1.78
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino-methyleneamino)-5-fluoro-2-oxo-2H-pyrimidine-1-carboxylic acid 2,2-dimethyl-propyl ester
CID 50898356
Cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138325
Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
[4-(Dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
CID 58166470
Hexyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 69975716
pentyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 118391654

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The IUPAC name of pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate (CID 58138304) is pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate is CCCCCOC(=O)n1cc(F)c(/N=C/N(C)C)nc1=O.
What is the InChIKey of pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The InChIKey is IIDXNYLBKZDAST-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-4-5-6-7-21-13(20)18-8-10(14)11(16-12(18)19)15-9-17(2)3/h8-9H,4-7H2,1-3H3/b15-9+.
What are the key properties of pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 58138304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).