4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide

C18H32N4O — CID 108787788

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide
SMILESCCCCCCCCNC(=O)CCCNc1nc(C)cc(C)n1
InChIInChI=1S/C18H32N4O/c1-4-5-6-7-8-9-12-19-17(23)11-10-13-20-18-21-15(2)14-16(3)22-18/h14H,4-13H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyXNIRIYSYAKTWKV-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.76
Rot. Bonds12

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide (PubChem CID 108787788) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide
PubChem CID108787788
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide
SMILESCCCCCCCCNC(=O)CCCNc1nc(C)cc(C)n1
InChIInChI=1S/C18H32N4O/c1-4-5-6-7-8-9-12-19-17(23)11-10-13-20-18-21-15(2)14-16(3)22-18/h14H,4-13H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyXNIRIYSYAKTWKV-UHFFFAOYSA-N
XLogP3.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-dodecyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
CID 5276785
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide (CID 108787788) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide is CCCCCCCCNC(=O)CCCNc1nc(C)cc(C)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide?
The InChIKey is XNIRIYSYAKTWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-4-5-6-7-8-9-12-19-17(23)11-10-13-20-18-21-15(2)14-16(3)22-18/h14H,4-13H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide has a molecular weight of 320.48 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide is sourced from PubChem (CID 108787788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).