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

C23H26N4O2 — CID 108768505

IUPACN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C23H26N4O2/c1-16-9-11-21(12-10-16)29-13-5-8-22(28)26-19-6-4-7-20(15-19)27-23-24-17(2)14-18(3)25-23/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyUYDQUSKPWWMNMP-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.94
Rot. Bonds8

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

N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide (PubChem CID 108768505) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide
PubChem CID108768505
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC NameN-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2cccc(Nc3nc(C)cc(C)n3)c2)cc1
InChIInChI=1S/C23H26N4O2/c1-16-9-11-21(12-10-16)29-13-5-8-22(28)26-19-6-4-7-20(15-19)27-23-24-17(2)14-18(3)25-23/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,26,28)(H,24,25,27)
InChIKeyUYDQUSKPWWMNMP-UHFFFAOYSA-N
XLogP4.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.94
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-ethylphenoxy)butanamide
CID 108768513
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108746207
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
4-(4-methylphenoxy)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933281
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
CID 108768464
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
N'-(4,6-dimethylpyrimidin-2-yl)-4-phenoxybutanehydrazide
CID 30131742
N-(2-methyl-4-pyridinyl)-4-phenoxybutanamide
CID 110757265
4-(4-methylphenoxy)-N-(4-methyl-2-pyridinyl)butanamide
CID 51188569
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
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-methylphenoxy)butanamide?
The IUPAC name of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide (CID 108768505) is N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide is Cc1ccc(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-methylphenoxy)butanamide?
The InChIKey is UYDQUSKPWWMNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-9-11-21(12-10-16)29-13-5-8-22(28)26-19-6-4-7-20(15-19)27-23-24-17(2)14-18(3)25-23/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,26,28)(H,24,25,27).
What are the key properties of N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide?
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 390.49 g/mol, XLogP of 4.94, 8 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-methylphenoxy)butanamide is sourced from PubChem (CID 108768505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).