2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate

C13H19FN4O3 — CID 50898356

IUPAC2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)OCC(C)(C)C)cc1F
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)7-21-12(20)18-6-9(14)10(16-11(18)19)15-8-17(4)5/h6,8H,7H2,1-5H3/b15-8+
InChIKeyKLCNYAYHZWWOSN-OVCLIPMQSA-N
MW298.32 g/mol
LogP1.63
Rot. Bonds3

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

2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate (PubChem CID 50898356) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
PubChem CID50898356
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESCN(C)/C=N/c1nc(=O)n(C(=O)OCC(C)(C)C)cc1F
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)7-21-12(20)18-6-9(14)10(16-11(18)19)15-8-17(4)5/h6,8H,7H2,1-5H3/b15-8+
InChIKeyKLCNYAYHZWWOSN-OVCLIPMQSA-N
XLogP1.63
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.63
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

Pentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138304
ethyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138315
Cyclopentyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138325
2,2-dimethylpropionic acid 4-(dimethylamino-methyleneamino)-5-fluoro-2-oxo-2H-pyrimidin-1-ylmethyl ester
CID 58166473
2-methylpropyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)-N-methylcarbamate
CID 58166477

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate (CID 50898356) is 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate is CN(C)/C=N/c1nc(=O)n(C(=O)OCC(C)(C)C)cc1F.
What is the InChIKey of 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
The InChIKey is KLCNYAYHZWWOSN-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-13(2,3)7-21-12(20)18-6-9(14)10(16-11(18)19)15-8-17(4)5/h6,8H,7H2,1-5H3/b15-8+.
What are the key properties of 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate?
2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 50898356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).