methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate

C16H16BrN5O4 — CID 169398145

IUPACmethyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C16H16BrN5O4/c1-3-25-11-5-8(4-10(17)14(11)26-7-12(23)24-2)13-9(6-18)15(19)22-16(20)21-13/h4-5H,3,7H2,1-2H3,(H4,19,20,21,22)
InChIKeyASLIHEPBMWVGCU-UHFFFAOYSA-N
MW422.24 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate

methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate (PubChem CID 169398145) has the molecular formula C16H16BrN5O4 and a molecular weight of 422.24 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
PubChem CID169398145
Molecular FormulaC16H16BrN5O4
Molecular Weight422.24 g/mol
Exact Mass421.04
IUPAC Namemethyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C16H16BrN5O4/c1-3-25-11-5-8(4-10(17)14(11)26-7-12(23)24-2)13-9(6-18)15(19)22-16(20)21-13/h4-5H,3,7H2,1-2H3,(H4,19,20,21,22)
InChIKeyASLIHEPBMWVGCU-UHFFFAOYSA-N
XLogP1.89
TPSA146.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169398081
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398026
2,4-diamino-6-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169398027
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 169397039
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
CID 168589160
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate (CID 169398145) is methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate is CCOc1cc(-c2nc(N)nc(N)c2C#N)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate?
The InChIKey is ASLIHEPBMWVGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O4/c1-3-25-11-5-8(4-10(17)14(11)26-7-12(23)24-2)13-9(6-18)15(19)22-16(20)21-13/h4-5H,3,7H2,1-2H3,(H4,19,20,21,22).
What are the key properties of methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate?
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate has a molecular weight of 422.24 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 169398145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).