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

C20H23N3O3 — CID 90429585

IUPACN-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCCOc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C20H23N3O3/c1-15(23-16(2)24)12-18-7-4-17(5-8-18)6-9-19-13-21-20(22-14-19)26-11-10-25-3/h4-5,7-8,13-15H,10-12H2,1-3H3,(H,23,24)
InChIKeyGRXFYAOLPJROFV-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.97
Rot. Bonds7

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

N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429585) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429585
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCCOc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C20H23N3O3/c1-15(23-16(2)24)12-18-7-4-17(5-8-18)6-9-19-13-21-20(22-14-19)26-11-10-25-3/h4-5,7-8,13-15H,10-12H2,1-3H3,(H,23,24)
InChIKeyGRXFYAOLPJROFV-UHFFFAOYSA-N
XLogP1.97
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635291
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635520
N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635165
methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 159102988
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 66635218
N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887
N-[1-[4-[2-[4-(oxetan-3-yloxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 56925028

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 90429585) is N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is COCCOc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1.
What is the InChIKey of N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is GRXFYAOLPJROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-15(23-16(2)24)12-18-7-4-17(5-8-18)6-9-19-13-21-20(22-14-19)26-11-10-25-3/h4-5,7-8,13-15H,10-12H2,1-3H3,(H,23,24).
What are the key properties of N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 353.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).