methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate

C15H22FN3O5 — CID 71655120

IUPACmethyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
SMILESCCCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O
InChIInChI=1S/C15H22FN3O5/c1-3-4-5-6-7-8-9-17-13(21)18-10-11(16)12(20)19(14(18)22)15(23)24-2/h10H,3-9H2,1-2H3,(H,17,21)
InChIKeyCNFCQRORZACRKA-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.68
Rot. Bonds7

About methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate

methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 71655120) has the molecular formula C15H22FN3O5 and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
PubChem CID71655120
Molecular FormulaC15H22FN3O5
Molecular Weight343.36 g/mol
Exact Mass343.15
IUPAC Namemethyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate
SMILESCCCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O
InChIInChI=1S/C15H22FN3O5/c1-3-4-5-6-7-8-9-17-13(21)18-10-11(16)12(20)19(14(18)22)15(23)24-2/h10H,3-9H2,1-2H3,(H,17,21)
InChIKeyCNFCQRORZACRKA-UHFFFAOYSA-N
XLogP1.68
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate (CID 71655120) is methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate is CCCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O.
What is the InChIKey of methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is CNFCQRORZACRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O5/c1-3-4-5-6-7-8-9-17-13(21)18-10-11(16)12(20)19(14(18)22)15(23)24-2/h10H,3-9H2,1-2H3,(H,17,21).
What are the key properties of methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate?
methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-(octylcarbamoyl)-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 71655120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).