4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide

C23H26N4O2 — CID 108756649

IUPAC4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
SMILESCc1cc(Nc2ccc(NC(=O)CCCOc3c(C)cccc3C)cc2)ncn1
InChIInChI=1S/C23H26N4O2/c1-16-6-4-7-17(2)23(16)29-13-5-8-22(28)27-20-11-9-19(10-12-20)26-21-14-18(3)24-15-25-21/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyVTGKJJYNZARNSG-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.94
Rot. Bonds8

About 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide

4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide (PubChem CID 108756649) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
PubChem CID108756649
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
SMILESCc1cc(Nc2ccc(NC(=O)CCCOc3c(C)cccc3C)cc2)ncn1
InChIInChI=1S/C23H26N4O2/c1-16-6-4-7-17(2)23(16)29-13-5-8-22(28)27-20-11-9-19(10-12-20)26-21-14-18(3)24-15-25-21/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyVTGKJJYNZARNSG-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

4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
CID 108733242
2-cyclohexyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108756571
4-(2,6-dimethylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108762064
3-chloro-2,2-dimethyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108756580
5-methyl-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108733255
N-(3-aminophenyl)-3-(2,6-dimethylphenoxy)propanamide
CID 16786452
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108810270
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
3-[4-(2,6-dimethylphenoxy)butanoylamino]-4-hydroxybenzoic acid
CID 108753973
2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653356

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
The IUPAC name of 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide (CID 108756649) is 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide is Cc1cc(Nc2ccc(NC(=O)CCCOc3c(C)cccc3C)cc2)ncn1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
The InChIKey is VTGKJJYNZARNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-6-4-7-17(2)23(16)29-13-5-8-22(28)27-20-11-9-19(10-12-20)26-21-14-18(3)24-15-25-21/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide?
4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]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 4-(2,6-dimethylphenoxy)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide is sourced from PubChem (CID 108756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).