[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate

C38H67FN2O6 — CID 13014288

IUPAC[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCn1cc(F)c(=O)n(COC(=O)CCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C38H67FN2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(42)46-32-40-31-34(39)37(44)41(38(40)45)33-47-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,32-33H2,1-2H3
InChIKeyYMPQQRGHYJLFJR-UHFFFAOYSA-N
MW666.96 g/mol
LogP10.11
Rot. Bonds32

About [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate

[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate (PubChem CID 13014288) has the molecular formula C38H67FN2O6 and a molecular weight of 666.96 g/mol. Its IUPAC name is [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
PubChem CID13014288
Molecular FormulaC38H67FN2O6
Molecular Weight666.96 g/mol
Exact Mass666.50
IUPAC Name[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCn1cc(F)c(=O)n(COC(=O)CCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C38H67FN2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(42)46-32-40-31-34(39)37(44)41(38(40)45)33-47-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,32-33H2,1-2H3
InChIKeyYMPQQRGHYJLFJR-UHFFFAOYSA-N
XLogP10.11
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.96
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate with MolForge

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Related Compounds

ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
CID 13014276
5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
CID 15579797
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-aminohexanoate
CID 15172520
(3-acetyl-2-oxo-1-pyridinyl)methyl hexanoate
CID 174640675
phenyl (2R,3S,5R)-5-[5-fluoro-3-(heptanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxy-2-(phenoxycarbonyloxymethyl)oxolane-3-carboxylate
CID 67846489
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
[3-(hydroxymethyl)indol-1-yl]methyl octanoate
CID 171593267
1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
CID 10623582
(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate
CID 57210915
4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
CID 54518944
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate?
The IUPAC name of [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate (CID 13014288) is [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate.
What is the SMILES notation for [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate?
The canonical SMILES for [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCn1cc(F)c(=O)n(COC(=O)CCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate?
The InChIKey is YMPQQRGHYJLFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67FN2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(42)46-32-40-31-34(39)37(44)41(38(40)45)33-47-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,32-33H2,1-2H3.
What are the key properties of [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate?
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate has a molecular weight of 666.96 g/mol, XLogP of 10.11, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate is sourced from PubChem (CID 13014288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).