methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate

C10H12F3N3O2 — CID 113327788

IUPACmethyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCCC(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O2/c1-18-9(17)8-15-6-3-7(16-8)14-5-2-4-10(11,12)13/h3,6H,2,4-5H2,1H3,(H,14,15,16)
InChIKeyWAJZESCJUXHUAE-UHFFFAOYSA-N
MW263.22 g/mol
LogP2.02
Rot. Bonds5

About methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate

methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate (PubChem CID 113327788) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate
PubChem CID113327788
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Namemethyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCCC(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O2/c1-18-9(17)8-15-6-3-7(16-8)14-5-2-4-10(11,12)13/h3,6H,2,4-5H2,1H3,(H,14,15,16)
InChIKeyWAJZESCJUXHUAE-UHFFFAOYSA-N
XLogP2.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 52.02
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-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate (CID 113327788) is methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCCC(F)(F)F)n1.
What is the InChIKey of methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate?
The InChIKey is WAJZESCJUXHUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-18-9(17)8-15-6-3-7(16-8)14-5-2-4-10(11,12)13/h3,6H,2,4-5H2,1H3,(H,14,15,16).
What are the key properties of methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate?
methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate has a molecular weight of 263.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,4-trifluorobutylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 113327788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).