1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate

C13H17FN4O3 — CID 87547411

IUPAC1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate
SMILESCC(C)C[N+]1(c2ncc(F)cn2)CC(C(=O)[O-])N(C)C1=O
InChIInChI=1S/C13H17FN4O3/c1-8(2)6-18(12-15-4-9(14)5-16-12)7-10(11(19)20)17(3)13(18)21/h4-5,8,10H,6-7H2,1-3H3
InChIKeyMJBHRXRQCJRNKB-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.24
Rot. Bonds4

About 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate

1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate (PubChem CID 87547411) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate
PubChem CID87547411
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate
SMILESCC(C)C[N+]1(c2ncc(F)cn2)CC(C(=O)[O-])N(C)C1=O
InChIInChI=1S/C13H17FN4O3/c1-8(2)6-18(12-15-4-9(14)5-16-12)7-10(11(19)20)17(3)13(18)21/h4-5,8,10H,6-7H2,1-3H3
InChIKeyMJBHRXRQCJRNKB-UHFFFAOYSA-N
XLogP-0.24
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate (CID 87547411) is 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate is CC(C)C[N+]1(c2ncc(F)cn2)CC(C(=O)[O-])N(C)C1=O.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate?
The InChIKey is MJBHRXRQCJRNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-8(2)6-18(12-15-4-9(14)5-16-12)7-10(11(19)20)17(3)13(18)21/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate?
1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-3-methyl-1-(2-methylpropyl)-2-oxoimidazolidin-1-ium-4-carboxylate is sourced from PubChem (CID 87547411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).