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

C12H17FN4O3 — CID 58166470

IUPAC[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
SMILESCCCC(=O)OCn1cc(F)c(/N=C/N(C)C)nc1=O
InChIInChI=1S/C12H17FN4O3/c1-4-5-10(18)20-8-17-6-9(13)11(15-12(17)19)14-7-16(2)3/h6-7H,4-5,8H2,1-3H3/b14-7+
InChIKeyUVDOWONMRXJQQR-VGOFMYFVSA-N
MW284.29 g/mol
LogP0.90
Rot. Bonds6

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

[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate (PubChem CID 58166470) has the molecular formula C12H17FN4O3 and a molecular weight of 284.29 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
PubChem CID58166470
Molecular FormulaC12H17FN4O3
Molecular Weight284.29 g/mol
Exact Mass284.13
IUPAC Name[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
SMILESCCCC(=O)OCn1cc(F)c(/N=C/N(C)C)nc1=O
InChIInChI=1S/C12H17FN4O3/c1-4-5-10(18)20-8-17-6-9(13)11(15-12(17)19)14-7-16(2)3/h6-7H,4-5,8H2,1-3H3/b14-7+
InChIKeyUVDOWONMRXJQQR-VGOFMYFVSA-N
XLogP0.90
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.90
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
(4-Amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate
CID 58166399
2,2-dimethylpropionic acid 4-(dimethylamino-methyleneamino)-5-fluoro-2-oxo-2H-pyrimidin-1-ylmethyl ester
CID 58166473

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate?
The IUPAC name of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate (CID 58166470) is [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate is CCCC(=O)OCn1cc(F)c(/N=C/N(C)C)nc1=O.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate?
The InChIKey is UVDOWONMRXJQQR-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H17FN4O3/c1-4-5-10(18)20-8-17-6-9(13)11(15-12(17)19)14-7-16(2)3/h6-7H,4-5,8H2,1-3H3/b14-7+.
What are the key properties of [4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate?
[4-(dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate has a molecular weight of 284.29 g/mol, XLogP of 0.90, 6 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 butanoate is sourced from PubChem (CID 58166470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).