ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride

C9H11ClF3N3O2 — CID 174891296

IUPACethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride
SMILESCCOC(=O)Cc1cc(C(F)(F)F)nc(N)n1.Cl
InChIInChI=1S/C9H10F3N3O2.ClH/c1-2-17-7(16)4-5-3-6(9(10,11)12)15-8(13)14-5;/h3H,2,4H2,1H3,(H2,13,14,15);1H
InChIKeyCCTATXZZVZGVTD-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.61
Rot. Bonds3

About ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride

ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride (PubChem CID 174891296) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride
PubChem CID174891296
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Nameethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride
SMILESCCOC(=O)Cc1cc(C(F)(F)F)nc(N)n1.Cl
InChIInChI=1S/C9H10F3N3O2.ClH/c1-2-17-7(16)4-5-3-6(9(10,11)12)15-8(13)14-5;/h3H,2,4H2,1H3,(H2,13,14,15);1H
InChIKeyCCTATXZZVZGVTD-UHFFFAOYSA-N
XLogP1.61
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride (CID 174891296) is ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride is CCOC(=O)Cc1cc(C(F)(F)F)nc(N)n1.Cl.
What is the InChIKey of ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride?
The InChIKey is CCTATXZZVZGVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2.ClH/c1-2-17-7(16)4-5-3-6(9(10,11)12)15-8(13)14-5;/h3H,2,4H2,1H3,(H2,13,14,15);1H.
What are the key properties of ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride?
ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride has a molecular weight of 285.65 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]acetate;hydrochloride is sourced from PubChem (CID 174891296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).