N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C25H26N4O — CID 66635516

IUPACN-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C25H26N4O/c1-19(27-20(2)30)17-22-11-9-21(10-12-22)13-14-24-15-16-26-25(28-24)29(3)18-23-7-5-4-6-8-23/h4-12,15-16,19H,17-18H2,1-3H3,(H,27,30)
InChIKeyOYSOZVBNBVKBLE-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.58
Rot. Bonds6

About N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635516) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635516
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C25H26N4O/c1-19(27-20(2)30)17-22-11-9-21(10-12-22)13-14-24-15-16-26-25(28-24)29(3)18-23-7-5-4-6-8-23/h4-12,15-16,19H,17-18H2,1-3H3,(H,27,30)
InChIKeyOYSOZVBNBVKBLE-UHFFFAOYSA-N
XLogP3.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635516) is N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)Cc3ccccc3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is OYSOZVBNBVKBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-19(27-20(2)30)17-22-11-9-21(10-12-22)13-14-24-15-16-26-25(28-24)29(3)18-23-7-5-4-6-8-23/h4-12,15-16,19H,17-18H2,1-3H3,(H,27,30).
What are the key properties of N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[benzyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).