2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide

C12H18F3N5O2 — CID 119708149

IUPAC2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCOCCNCC(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O2/c1-22-7-6-16-8-10(21)17-4-5-19-11-18-3-2-9(20-11)12(13,14)15/h2-3,16H,4-8H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyKCTYRDILQRGELZ-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.26
Rot. Bonds9

About 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide

2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 119708149) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
PubChem CID119708149
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Name2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
SMILESCOCCNCC(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O2/c1-22-7-6-16-8-10(21)17-4-5-19-11-18-3-2-9(20-11)12(13,14)15/h2-3,16H,4-8H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyKCTYRDILQRGELZ-UHFFFAOYSA-N
XLogP0.26
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide?
The IUPAC name of 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide (CID 119708149) is 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide is COCCNCC(=O)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide?
The InChIKey is KCTYRDILQRGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-22-7-6-16-8-10(21)17-4-5-19-11-18-3-2-9(20-11)12(13,14)15/h2-3,16H,4-8H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide?
2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 321.30 g/mol, XLogP of 0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 119708149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).