2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine

C34H31BrF6N12O4 — CID 162020636

IUPAC2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine
SMILESCCOC(=O)CBr.CCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(Cc2ncncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C17H15F3N6O2.C13H9F3N6.C4H7BrO2/c1-2-28-9-15(27)26-24-16(23-25-26)13-8-21-10-22-14(13)7-11-3-5-12(6-4-11)17(18,19)20;14-13(15,16)9-3-1-8(2-4-9)5-11-10(6-17-7-18-11)12-19-21-22-20-12;1-2-7-4(6)3-5/h3-6,8,10H,2,7,9H2,1H3;1-4,6-7H,5H2,(H,19,20,21,22);2-3H2,1H3
InChIKeyYURWPRJSCQWQKN-UHFFFAOYSA-N
MW865.59 g/mol
LogP5.63
Rot. Bonds11

About 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine

2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine (PubChem CID 162020636) has the molecular formula C34H31BrF6N12O4 and a molecular weight of 865.59 g/mol. Its IUPAC name is 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine
PubChem CID162020636
Molecular FormulaC34H31BrF6N12O4
Molecular Weight865.59 g/mol
Exact Mass864.17
IUPAC Name2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine
SMILESCCOC(=O)CBr.CCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(Cc2ncncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C17H15F3N6O2.C13H9F3N6.C4H7BrO2/c1-2-28-9-15(27)26-24-16(23-25-26)13-8-21-10-22-14(13)7-11-3-5-12(6-4-11)17(18,19)20;14-13(15,16)9-3-1-8(2-4-9)5-11-10(6-17-7-18-11)12-19-21-22-20-12;1-2-7-4(6)3-5/h3-6,8,10H,2,7,9H2,1H3;1-4,6-7H,5H2,(H,19,20,21,22);2-3H2,1H3
InChIKeyYURWPRJSCQWQKN-UHFFFAOYSA-N
XLogP5.63
TPSA202.22 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
The IUPAC name of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine (CID 162020636) is 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine.
What is the SMILES notation for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
The canonical SMILES for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine is CCOC(=O)CBr.CCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(Cc2ncncc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
The InChIKey is YURWPRJSCQWQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2.C13H9F3N6.C4H7BrO2/c1-2-28-9-15(27)26-24-16(23-25-26)13-8-21-10-22-14(13)7-11-3-5-12(6-4-11)17(18,19)20;14-13(15,16)9-3-1-8(2-4-9)5-11-10(6-17-7-18-11)12-19-21-22-20-12;1-2-7-4(6)3-5/h3-6,8,10H,2,7,9H2,1H3;1-4,6-7H,5H2,(H,19,20,21,22);2-3H2,1H3.
What are the key properties of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine?
2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine has a molecular weight of 865.59 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine is sourced from PubChem (CID 162020636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).