methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate

C11H14F3N3O2 — CID 115520599

IUPACmethyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCCCC(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-19-10(18)9-16-7-4-8(17-9)15-6-3-2-5-11(12,13)14/h4,7H,2-3,5-6H2,1H3,(H,15,16,17)
InChIKeyLKSIZJAOPVCZST-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.41
Rot. Bonds6

About methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate

methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate (PubChem CID 115520599) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate
PubChem CID115520599
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Namemethyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCCCC(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-19-10(18)9-16-7-4-8(17-9)15-6-3-2-5-11(12,13)14/h4,7H,2-3,5-6H2,1H3,(H,15,16,17)
InChIKeyLKSIZJAOPVCZST-UHFFFAOYSA-N
XLogP2.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.41
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 methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate (CID 115520599) is methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCCCC(F)(F)F)n1.
What is the InChIKey of methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate?
The InChIKey is LKSIZJAOPVCZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-19-10(18)9-16-7-4-8(17-9)15-6-3-2-5-11(12,13)14/h4,7H,2-3,5-6H2,1H3,(H,15,16,17).
What are the key properties of methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate?
methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,5,5-trifluoropentylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 115520599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).