[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate

C13H19FN4O3 — CID 58166473

IUPAC[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCN(C)/C=N/c1nc(=O)n(COC(=O)C(C)(C)C)cc1F
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)11(19)21-8-18-6-9(14)10(16-12(18)20)15-7-17(4)5/h6-7H,8H2,1-5H3/b15-7+
InChIKeyAVYXGDKMKCZSNM-VIZOYTHASA-N
MW298.32 g/mol
LogP1.15
Rot. Bonds4

About [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate

[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58166473) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58166473
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCN(C)/C=N/c1nc(=O)n(COC(=O)C(C)(C)C)cc1F
InChIInChI=1S/C13H19FN4O3/c1-13(2,3)11(19)21-8-18-6-9(14)10(16-12(18)20)15-7-17(4)5/h6-7H,8H2,1-5H3/b15-7+
InChIKeyAVYXGDKMKCZSNM-VIZOYTHASA-N
XLogP1.15
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.15
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
(4-Amino-5-fluoro-2-oxopyrimidin-1-yl)methyl 2,2-dimethylpropanoate
CID 58166456
[4-(Dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
CID 58166470
2-methylpropyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)-N-methylcarbamate
CID 58166477

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate (CID 58166473) is [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is CN(C)/C=N/c1nc(=O)n(COC(=O)C(C)(C)C)cc1F.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AVYXGDKMKCZSNM-VIZOYTHASA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-13(2,3)11(19)21-8-18-6-9(14)10(16-12(18)20)15-7-17(4)5/h6-7H,8H2,1-5H3/b15-7+.
What are the key properties of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate?
[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 298.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58166473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).