5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione

C12H21FN2O2+2 — CID 170533489

IUPAC5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione
SMILESCCC(C)C[N+]1(C)C(=O)C(F)=C[N+](C)(C)C1=O
InChIInChI=1S/C12H21FN2O2/c1-6-9(2)7-15(5)11(16)10(13)8-14(3,4)12(15)17/h8-9H,6-7H2,1-5H3/q+2
InChIKeyDUZLHEGRINHJJR-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.03
Rot. Bonds3

About 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione

5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione (PubChem CID 170533489) has the molecular formula C12H21FN2O2+2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione
PubChem CID170533489
Molecular FormulaC12H21FN2O2+2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Name5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione
SMILESCCC(C)C[N+]1(C)C(=O)C(F)=C[N+](C)(C)C1=O
InChIInChI=1S/C12H21FN2O2/c1-6-9(2)7-15(5)11(16)10(13)8-14(3,4)12(15)17/h8-9H,6-7H2,1-5H3/q+2
InChIKeyDUZLHEGRINHJJR-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione?
The IUPAC name of 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione (CID 170533489) is 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione.
What is the SMILES notation for 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione?
The canonical SMILES for 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione is CCC(C)C[N+]1(C)C(=O)C(F)=C[N+](C)(C)C1=O.
What is the InChIKey of 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione?
The InChIKey is DUZLHEGRINHJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-6-9(2)7-15(5)11(16)10(13)8-14(3,4)12(15)17/h8-9H,6-7H2,1-5H3/q+2.
What are the key properties of 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione?
5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione has a molecular weight of 244.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,1,3-trimethyl-3-(2-methylbutyl)pyrimidine-1,3-diium-2,4-dione is sourced from PubChem (CID 170533489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).