N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide

C24H28N4O2 — CID 108768513

IUPACN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C24H28N4O2/c1-4-19-10-12-22(13-11-19)30-14-6-9-23(29)27-20-7-5-8-21(16-20)28-24-25-17(2)15-18(3)26-24/h5,7-8,10-13,15-16H,4,6,9,14H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyDYPKEXXLCSQYIM-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.20
Rot. Bonds9

About N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide (PubChem CID 108768513) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide.

Molecular Properties

Compound NameN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide
PubChem CID108768513
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C24H28N4O2/c1-4-19-10-12-22(13-11-19)30-14-6-9-23(29)27-20-7-5-8-21(16-20)28-24-25-17(2)15-18(3)26-24/h5,7-8,10-13,15-16H,4,6,9,14H2,1-3H3,(H,27,29)(H,25,26,28)
InChIKeyDYPKEXXLCSQYIM-UHFFFAOYSA-N
XLogP5.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide
CID 108768505
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
N-(2,6-diethylphenyl)-4-(4-ethylphenoxy)butanamide
CID 19174107
N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
CID 108768464
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108746207
N'-(4,6-dimethylpyrimidin-2-yl)-4-phenoxybutanehydrazide
CID 30131742
N-(2-methyl-4-pyridinyl)-4-phenoxybutanamide
CID 110757265
N-(2,6-dimethylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795911
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
3-(3-aminophenoxy)-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 61092948

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide?
The IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide (CID 108768513) is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide.
What is the SMILES notation for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide?
The canonical SMILES for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide is CCc1ccc(OCCCC(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1.
What is the InChIKey of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide?
The InChIKey is DYPKEXXLCSQYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-19-10-12-22(13-11-19)30-14-6-9-23(29)27-20-7-5-8-21(16-20)28-24-25-17(2)15-18(3)26-24/h5,7-8,10-13,15-16H,4,6,9,14H2,1-3H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide?
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide has a molecular weight of 404.51 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-ethylphenoxy)butanamide is sourced from PubChem (CID 108768513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).