N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C21H26N4O2 — CID 66614562

IUPACN-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCCN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C21H26N4O2/c1-16(23-17(2)26)15-19-7-5-18(6-8-19)9-10-20-11-12-22-21(24-20)25(3)13-14-27-4/h5-8,11-12,16H,13-15H2,1-4H3,(H,23,26)
InChIKeyYSZZWACTEITYCH-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.03
Rot. Bonds7

About N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66614562) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66614562
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCCN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C21H26N4O2/c1-16(23-17(2)26)15-19-7-5-18(6-8-19)9-10-20-11-12-22-21(24-20)25(3)13-14-27-4/h5-8,11-12,16H,13-15H2,1-4H3,(H,23,26)
InChIKeyYSZZWACTEITYCH-UHFFFAOYSA-N
XLogP2.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66614562) is N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is COCCN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1.
What is the InChIKey of N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is YSZZWACTEITYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16(23-17(2)26)15-19-7-5-18(6-8-19)9-10-20-11-12-22-21(24-20)25(3)13-14-27-4/h5-8,11-12,16H,13-15H2,1-4H3,(H,23,26).
What are the key properties of N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 366.47 g/mol, XLogP of 2.03, 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-methoxyethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66614562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).