(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate

C12H17FN2O4 — CID 13014276

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
SMILESCCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O4/c1-2-3-4-5-6-10(16)19-8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18)
InChIKeyPUILJWZPOGZPHF-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.15
Rot. Bonds7

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate (PubChem CID 13014276) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
PubChem CID13014276
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate
SMILESCCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN2O4/c1-2-3-4-5-6-10(16)19-8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18)
InChIKeyPUILJWZPOGZPHF-UHFFFAOYSA-N
XLogP1.15
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-aminohexanoate
CID 15172520
1-O-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl] 6-O-(2,3,4,5,6-pentafluorophenyl) hexanedioate
CID 10623582
[5-fluoro-3-(hexadecanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]methyl hexadecanoate
CID 13014288
ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-(methylamino)-4-oxobutanoate;methane
CID 158179056
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-(methylamino)pent-4-enoate
CID 158574269
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl N-propylcarbamate
CID 121461121
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl prop-1-en-2-yl carbonate
CID 10377149
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
ethyl 5-fluoro-3-(hexanoyloxymethyl)-2,4-dioxopyrimidine-1-carboxylate
CID 11142091
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate (CID 13014276) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate is CCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate?
The InChIKey is PUILJWZPOGZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-2-3-4-5-6-10(16)19-8-15-7-9(13)11(17)14-12(15)18/h7H,2-6,8H2,1H3,(H,14,17,18).
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate has a molecular weight of 272.28 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl heptanoate is sourced from PubChem (CID 13014276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).