N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

C19H21N3O2 — CID 66611197

IUPACN-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCOc1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C19H21N3O2/c1-4-24-19-20-12-11-18(22-19)10-9-16-5-7-17(8-6-16)13-14(2)21-15(3)23/h5-8,11-12,14H,4,13H2,1-3H3,(H,21,23)
InChIKeyAHKVFOWRIUNXFY-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.34
Rot. Bonds5

About N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66611197) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66611197
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCOc1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C19H21N3O2/c1-4-24-19-20-12-11-18(22-19)10-9-16-5-7-17(8-6-16)13-14(2)21-15(3)23/h5-8,11-12,14H,4,13H2,1-3H3,(H,21,23)
InChIKeyAHKVFOWRIUNXFY-UHFFFAOYSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.34
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-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 66611197) is N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is CCOc1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1.
What is the InChIKey of N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is AHKVFOWRIUNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-4-24-19-20-12-11-18(22-19)10-9-16-5-7-17(8-6-16)13-14(2)21-15(3)23/h5-8,11-12,14H,4,13H2,1-3H3,(H,21,23).
What are the key properties of N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 2.34, 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-(2-ethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66611197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).