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

C13H17FN4O3 — CID 58138325

IUPACcyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)OC2CCCC2)cc1F
InChIInChI=1S/C13H17FN4O3/c1-17(2)8-15-11-10(14)7-18(12(19)16-11)13(20)21-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3/b15-8+
InChIKeyYIDDJNPJJNULRU-OVCLIPMQSA-N
MW296.30 g/mol
LogP1.53
Rot. Bonds3

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

cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate (PubChem CID 58138325) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
PubChem CID58138325
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Namecyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)OC2CCCC2)cc1F
InChIInChI=1S/C13H17FN4O3/c1-17(2)8-15-11-10(14)7-18(12(19)16-11)13(20)21-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3/b15-8+
InChIKeyYIDDJNPJJNULRU-OVCLIPMQSA-N
XLogP1.53
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
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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Related Compounds

4-(dimethylamino-methyleneamino)-5-fluoro-2-oxo-2H-pyrimidine-1-carboxylic acid 2,2-dimethyl-propyl ester
CID 50898356
Pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138304
Cyclopentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138327

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The IUPAC name of cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate (CID 58138325) is cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate is CN(C)/C=N/c1nc(=O)n(C(=O)OC2CCCC2)cc1F.
What is the InChIKey of cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The InChIKey is YIDDJNPJJNULRU-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-17(2)8-15-11-10(14)7-18(12(19)16-11)13(20)21-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3/b15-8+.
What are the key properties of cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 58138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).