2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride

C64H59Cl7N14O9 — CID 172983583

IUPAC2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OC/C(N)=N/O)c2)n1.COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OCC#N)c2)n1.COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OCc3noc(=O)[nH]3)c2)n1.Cl
InChIInChI=1S/C22H19Cl2N5O4.C21H21Cl2N5O3.C21H18Cl2N4O2.ClH/c1-31-21-26-18(11-19(27-21)25-8-7-13-5-6-15(23)10-17(13)24)14-3-2-4-16(9-14)32-12-20-28-22(30)33-29-20;1-30-21-26-18(14-3-2-4-16(9-14)31-12-19(24)28-29)11-20(27-21)25-8-7-13-5-6-15(22)10-17(13)23;1-28-21-26-19(15-3-2-4-17(11-15)29-10-8-24)13-20(27-21)25-9-7-14-5-6-16(22)12-18(14)23;/h2-6,9-11H,7-8,12H2,1H3,(H,25,26,27)(H,28,29,30);2-6,9-11,29H,7-8,12H2,1H3,(H2,24,28)(H,25,26,27);2-6,11-13H,7,9-10H2,1H3,(H,25,26,27);1H
InChIKeyNPOQMEXBMUQLLQ-UHFFFAOYSA-N
MW1416.44 g/mol
LogP14.05
Rot. Bonds26

About 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride

2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride (PubChem CID 172983583) has the molecular formula C64H59Cl7N14O9 and a molecular weight of 1416.44 g/mol. Its IUPAC name is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
PubChem CID172983583
Molecular FormulaC64H59Cl7N14O9
Molecular Weight1416.44 g/mol
Exact Mass1412.24
IUPAC Name2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OC/C(N)=N/O)c2)n1.COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OCC#N)c2)n1.COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OCc3noc(=O)[nH]3)c2)n1.Cl
InChIInChI=1S/C22H19Cl2N5O4.C21H21Cl2N5O3.C21H18Cl2N4O2.ClH/c1-31-21-26-18(11-19(27-21)25-8-7-13-5-6-15(23)10-17(13)24)14-3-2-4-16(9-14)32-12-20-28-22(30)33-29-20;1-30-21-26-18(14-3-2-4-16(9-14)31-12-19(24)28-29)11-20(27-21)25-8-7-13-5-6-15(22)10-17(13)23;1-28-21-26-19(15-3-2-4-17(11-15)29-10-8-24)13-20(27-21)25-9-7-14-5-6-16(22)12-18(14)23;/h2-6,9-11H,7-8,12H2,1H3,(H,25,26,27)(H,28,29,30);2-6,9-11,29H,7-8,12H2,1H3,(H2,24,28)(H,25,26,27);2-6,11-13H,7,9-10H2,1H3,(H,25,26,27);1H
InChIKeyNPOQMEXBMUQLLQ-UHFFFAOYSA-N
XLogP14.05
TPSA310.10 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001416.44
LogP ≤ 514.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?
The IUPAC name of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride (CID 172983583) is 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride.
What is the SMILES notation for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?
The canonical SMILES for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OC/C(N)=N/O)c2)n1.COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OCC#N)c2)n1.COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(OCc3noc(=O)[nH]3)c2)n1.Cl.
What is the InChIKey of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?
The InChIKey is NPOQMEXBMUQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O4.C21H21Cl2N5O3.C21H18Cl2N4O2.ClH/c1-31-21-26-18(11-19(27-21)25-8-7-13-5-6-15(23)10-17(13)24)14-3-2-4-16(9-14)32-12-20-28-22(30)33-29-20;1-30-21-26-18(14-3-2-4-16(9-14)31-12-19(24)28-29)11-20(27-21)25-8-7-13-5-6-15(22)10-17(13)23;1-28-21-26-19(15-3-2-4-17(11-15)29-10-8-24)13-20(27-21)25-9-7-14-5-6-16(22)12-18(14)23;/h2-6,9-11H,7-8,12H2,1H3,(H,25,26,27)(H,28,29,30);2-6,9-11,29H,7-8,12H2,1H3,(H2,24,28)(H,25,26,27);2-6,11-13H,7,9-10H2,1H3,(H,25,26,27);1H.
What are the key properties of 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride?
2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride has a molecular weight of 1416.44 g/mol, XLogP of 14.05, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]acetonitrile;2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]-N'-hydroxyethanimidamide;3-[[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenoxy]methyl]-4H-1,2,4-oxadiazol-5-one;hydrochloride is sourced from PubChem (CID 172983583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).