2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C22H22N6O3 — CID 169397039

IUPAC2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C22H22N6O3/c1-3-30-18-10-14(20-15(11-23)21(24)28-22(25)27-20)8-9-17(18)31-12-19(29)26-16-7-5-4-6-13(16)2/h4-10H,3,12H2,1-2H3,(H,26,29)(H4,24,25,27,28)
InChIKeyQEUVJROXKKWRTB-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.90
Rot. Bonds7

About 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 169397039) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID169397039
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C22H22N6O3/c1-3-30-18-10-14(20-15(11-23)21(24)28-22(25)27-20)8-9-17(18)31-12-19(29)26-16-7-5-4-6-13(16)2/h4-10H,3,12H2,1-2H3,(H,26,29)(H4,24,25,27,28)
InChIKeyQEUVJROXKKWRTB-UHFFFAOYSA-N
XLogP2.90
TPSA149.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 169395195
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
2,4-diamino-6-(4-cyclopentyloxy-3-ethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396983
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
CID 169398145
2,4-diamino-6-[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169397903
2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 169380574
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
5-[3-ethoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 169397039) is 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is QEUVJROXKKWRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-30-18-10-14(20-15(11-23)21(24)28-22(25)27-20)8-9-17(18)31-12-19(29)26-16-7-5-4-6-13(16)2/h4-10H,3,12H2,1-2H3,(H,26,29)(H4,24,25,27,28).
What are the key properties of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 169397039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).