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

C20H23N3O2 — CID 66635212

IUPACN-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(OC(C)C)n2)cc1
InChIInChI=1S/C20H23N3O2/c1-14(2)25-20-21-12-11-19(23-20)10-9-17-5-7-18(8-6-17)13-15(3)22-16(4)24/h5-8,11-12,14-15H,13H2,1-4H3,(H,22,24)
InChIKeyRDFABIZAJIFNLV-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.73
Rot. Bonds5

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

N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635212) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635212
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(OC(C)C)n2)cc1
InChIInChI=1S/C20H23N3O2/c1-14(2)25-20-21-12-11-19(23-20)10-9-17-5-7-18(8-6-17)13-15(3)22-16(4)24/h5-8,11-12,14-15H,13H2,1-4H3,(H,22,24)
InChIKeyRDFABIZAJIFNLV-UHFFFAOYSA-N
XLogP2.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.73
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-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 66635212) is N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(OC(C)C)n2)cc1.
What is the InChIKey of N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is RDFABIZAJIFNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14(2)25-20-21-12-11-19(23-20)10-9-17-5-7-18(8-6-17)13-15(3)22-16(4)24/h5-8,11-12,14-15H,13H2,1-4H3,(H,22,24).
What are the key properties of N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(2-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 337.42 g/mol, XLogP of 2.73, 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-propan-2-yloxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).