2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide

C17H21Cl2N5O2 — CID 122325285

IUPAC2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCCNc1nc(C)cc(NCCNC(=O)COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H21Cl2N5O2/c1-3-20-17-23-11(2)8-15(24-17)21-6-7-22-16(25)10-26-14-5-4-12(18)9-13(14)19/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,25)(H2,20,21,23,24)
InChIKeyYMQJOKBJUHEWNW-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.13
Rot. Bonds9

About 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 122325285) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID122325285
Molecular FormulaC17H21Cl2N5O2
Molecular Weight398.29 g/mol
Exact Mass397.11
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
SMILESCCNc1nc(C)cc(NCCNC(=O)COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H21Cl2N5O2/c1-3-20-17-23-11(2)8-15(24-17)21-6-7-22-16(25)10-26-14-5-4-12(18)9-13(14)19/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,25)(H2,20,21,23,24)
InChIKeyYMQJOKBJUHEWNW-UHFFFAOYSA-N
XLogP3.13
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-(2,4-dichlorophenoxy)acetamide
CID 7942051
2-(2,4-dichlorophenoxy)-N-[2-(diethylcarbamoylamino)ethyl]acetamide
CID 108572858
ethyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 47437686
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
(E)-3-(4-chlorophenyl)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122325502
2-(2,4-dichlorophenoxy)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]acetamide
CID 91966973
N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 1212112
2-(2,4-dichlorophenoxy)-N-[(3S)-3-hydroxypentyl]acetamide
CID 97096056
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625
2-(2,4-dichlorophenoxy)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122292661
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide
CID 108541628
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 56700210

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide (CID 122325285) is 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide is CCNc1nc(C)cc(NCCNC(=O)COc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is YMQJOKBJUHEWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2/c1-3-20-17-23-11(2)8-15(24-17)21-6-7-22-16(25)10-26-14-5-4-12(18)9-13(14)19/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,25)(H2,20,21,23,24).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 398.29 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 122325285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).