5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide

C12H18FN3O3 — CID 90016675

IUPAC5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCn1c(=O)c(CCCCCCF)cn(C(N)=O)c1=O
InChIInChI=1S/C12H18FN3O3/c1-15-10(17)9(6-4-2-3-5-7-13)8-16(11(14)18)12(15)19/h8H,2-7H2,1H3,(H2,14,18)
InChIKeyAZOPNDVVBGQSOS-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.55
Rot. Bonds6

About 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide

5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 90016675) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound Name5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID90016675
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCn1c(=O)c(CCCCCCF)cn(C(N)=O)c1=O
InChIInChI=1S/C12H18FN3O3/c1-15-10(17)9(6-4-2-3-5-7-13)8-16(11(14)18)12(15)19/h8H,2-7H2,1H3,(H2,14,18)
InChIKeyAZOPNDVVBGQSOS-UHFFFAOYSA-N
XLogP0.55
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide (CID 90016675) is 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide is Cn1c(=O)c(CCCCCCF)cn(C(N)=O)c1=O.
What is the InChIKey of 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is AZOPNDVVBGQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-15-10(17)9(6-4-2-3-5-7-13)8-16(11(14)18)12(15)19/h8H,2-7H2,1H3,(H2,14,18).
What are the key properties of 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide?
5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 271.29 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluorohexyl)-3-methyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 90016675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).