N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide

C23H21N3O2 — CID 66635455

IUPACN-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1
InChIInChI=1S/C23H21N3O2/c1-17(26-18(2)27)13-21-7-5-19(6-8-21)3-4-20-9-11-22(12-10-20)28-23-14-24-16-25-15-23/h5-12,14-17H,13H2,1-2H3,(H,26,27)
InChIKeyRYLJVUZBTWMLMW-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.74
Rot. Bonds5

About N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635455) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635455
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC NameN-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1
InChIInChI=1S/C23H21N3O2/c1-17(26-18(2)27)13-21-7-5-19(6-8-21)3-4-20-9-11-22(12-10-20)28-23-14-24-16-25-15-23/h5-12,14-17H,13H2,1-2H3,(H,26,27)
InChIKeyRYLJVUZBTWMLMW-UHFFFAOYSA-N
XLogP3.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide (CID 66635455) is N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is RYLJVUZBTWMLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-17(26-18(2)27)13-21-7-5-19(6-8-21)3-4-20-9-11-22(12-10-20)28-23-14-24-16-25-15-23/h5-12,14-17H,13H2,1-2H3,(H,26,27).
What are the key properties of N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(4-pyrimidin-5-yloxyphenyl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).