N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide

C21H18BrF3N4O5 — CID 118905718

IUPACN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C21H18BrF3N4O5/c1-31-15-8-11(9-16(32-2)17(15)33-3)27-20-26-10-12(22)18(29-20)34-14-7-5-4-6-13(14)28-19(30)21(23,24)25/h4-10H,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyYGOCQZKFVYQWQA-UHFFFAOYSA-N
MW543.30 g/mol
LogP5.30
Rot. Bonds8

About N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide

N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide (PubChem CID 118905718) has the molecular formula C21H18BrF3N4O5 and a molecular weight of 543.30 g/mol. Its IUPAC name is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide
PubChem CID118905718
Molecular FormulaC21H18BrF3N4O5
Molecular Weight543.30 g/mol
Exact Mass542.04
IUPAC NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)C(F)(F)F)n2)cc(OC)c1OC
InChIInChI=1S/C21H18BrF3N4O5/c1-31-15-8-11(9-16(32-2)17(15)33-3)27-20-26-10-12(22)18(29-20)34-14-7-5-4-6-13(14)28-19(30)21(23,24)25/h4-10H,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyYGOCQZKFVYQWQA-UHFFFAOYSA-N
XLogP5.30
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.30
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 11213558
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N4-(3-(trifluoromethoxy)phenyl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
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CID 44410006
5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659969
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CID 57333995
N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57333996
N-[3-[[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57336219
N-[3-[5-bromo-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336222
2-(3,4,5-Trimethoxyphenylamino)-6-(3-acetamidophenyl-oxy)-pyrazine
CID 24879529
1-(3-Methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide (CID 118905718) is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(=O)C(F)(F)F)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is YGOCQZKFVYQWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O5/c1-31-15-8-11(9-16(32-2)17(15)33-3)27-20-26-10-12(22)18(29-20)34-14-7-5-4-6-13(14)28-19(30)21(23,24)25/h4-10H,1-3H3,(H,28,30)(H,26,27,29).
What are the key properties of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide?
N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 543.30 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118905718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).