5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione

C36H67FN2O2 — CID 15579797

IUPAC5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCn1cc(F)c(=O)n(CCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C36H67FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-34(37)35(40)39(36(38)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKeyFKJRONJENIQHJN-UHFFFAOYSA-N
MW578.94 g/mol
LogP11.11
Rot. Bonds30

About 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione

5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione (PubChem CID 15579797) has the molecular formula C36H67FN2O2 and a molecular weight of 578.94 g/mol. Its IUPAC name is 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
PubChem CID15579797
Molecular FormulaC36H67FN2O2
Molecular Weight578.94 g/mol
Exact Mass578.52
IUPAC Name5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCn1cc(F)c(=O)n(CCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C36H67FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-34(37)35(40)39(36(38)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
InChIKeyFKJRONJENIQHJN-UHFFFAOYSA-N
XLogP11.11
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1(2H)-Pyrimidinecarboxamide, 5-fluoro-3,4-dihydro-N-octyl-2,4-dioxo-
CID 116543
11,23-Difluoro-1,9,13,21-tetrazatricyclo[19.3.1.19,13]hexacosa-11,22-diene-10,24,25,26-tetrone
CID 382107
5-Fluoro-1,3-dipentylpyrimidine-2,4(1H,3H)-dione
CID 15579796
5-Fluoro-6-methyl-1,3-dioctylpyrimidine-2,4-dione
CID 130246359
5-Fluoro-1,3-bis(4-methylpentyl)pyrimidine-2,4-dione
CID 130246361
5-Fluoro-1,3-dihexylpyrimidine-2,4-dione
CID 130246409
5-Fluoro-1,3-dioctylpyrimidine-2,4-dione
CID 130246420
5-Fluoro-1,3-diheptylpyrimidine-2,4-dione
CID 130246609
2,4(1H,3H)-Pyrimidinedione, 1,3-dibutyl-5-fluoro-
CID 546412
5-Fluoro-3,4-dihydro-N-octadecyl-2,4-dioxo-1(2H)-pyrimidinecarboxamide
CID 3017579
N-dodecyl-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
CID 12370683
5-Methyl-1,3-dioctylpyrimidine-2,4-dione
CID 11703050

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione (CID 15579797) is 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione is CCCCCCCCCCCCCCCCn1cc(F)c(=O)n(CCCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione?
The InChIKey is FKJRONJENIQHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67FN2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38-33-34(37)35(40)39(36(38)41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3.
What are the key properties of 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione?
5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione has a molecular weight of 578.94 g/mol, XLogP of 11.11, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione is sourced from PubChem (CID 15579797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).