2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

C16H14F3N7O3 — CID 168679856

IUPAC2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCOCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIInChI=1S/C16H14F3N7O3/c1-28-4-5-29-15-21-7-10(8-22-15)23-13(27)11-6-12(16(17,18)19)25-14(24-11)26-3-2-20-9-26/h2-3,6-9H,4-5H2,1H3,(H,23,27)
InChIKeyHETNKTFSCIEHQT-UHFFFAOYSA-N
MW409.33 g/mol
LogP1.75
Rot. Bonds7

About 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 168679856) has the molecular formula C16H14F3N7O3 and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID168679856
Molecular FormulaC16H14F3N7O3
Molecular Weight409.33 g/mol
Exact Mass409.11
IUPAC Name2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCOCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1
InChIInChI=1S/C16H14F3N7O3/c1-28-4-5-29-15-21-7-10(8-22-15)23-13(27)11-6-12(16(17,18)19)25-14(24-11)26-3-2-20-9-26/h2-3,6-9H,4-5H2,1H3,(H,23,27)
InChIKeyHETNKTFSCIEHQT-UHFFFAOYSA-N
XLogP1.75
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (CID 168679856) is 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is COCCOc1ncc(NC(=O)c2cc(C(F)(F)F)nc(-n3ccnc3)n2)cn1.
What is the InChIKey of 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is HETNKTFSCIEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O3/c1-28-4-5-29-15-21-7-10(8-22-15)23-13(27)11-6-12(16(17,18)19)25-14(24-11)26-3-2-20-9-26/h2-3,6-9H,4-5H2,1H3,(H,23,27).
What are the key properties of 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 168679856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).