N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

C24H23N3O2 — CID 90429519

IUPACN-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cc(OCc3ccccc3)ncn2)cc1
InChIInChI=1S/C24H23N3O2/c1-18(27-19(2)28)14-21-10-8-20(9-11-21)12-13-23-15-24(26-17-25-23)29-16-22-6-4-3-5-7-22/h3-11,15,17-18H,14,16H2,1-2H3,(H,27,28)
InChIKeySNCUMOOTQYOMSO-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.52
Rot. Bonds6

About N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429519) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429519
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC NameN-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cc(OCc3ccccc3)ncn2)cc1
InChIInChI=1S/C24H23N3O2/c1-18(27-19(2)28)14-21-10-8-20(9-11-21)12-13-23-15-24(26-17-25-23)29-16-22-6-4-3-5-7-22/h3-11,15,17-18H,14,16H2,1-2H3,(H,27,28)
InChIKeySNCUMOOTQYOMSO-UHFFFAOYSA-N
XLogP3.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.52
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-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 90429519) is N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cc(OCc3ccccc3)ncn2)cc1.
What is the InChIKey of N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is SNCUMOOTQYOMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-18(27-19(2)28)14-21-10-8-20(9-11-21)12-13-23-15-24(26-17-25-23)29-16-22-6-4-3-5-7-22/h3-11,15,17-18H,14,16H2,1-2H3,(H,27,28).
What are the key properties of N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 3.52, 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-(6-phenylmethoxypyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).