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

C21H26N4O2 — CID 66614556

IUPACN-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCCN(C)c1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C21H26N4O2/c1-16(24-17(2)26)13-19-8-5-18(6-9-19)7-10-20-14-22-21(23-15-20)25(3)11-12-27-4/h5-6,8-9,14-16H,11-13H2,1-4H3,(H,24,26)
InChIKeyAVLJFYFLDUFCES-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.03
Rot. Bonds7

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

N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66614556) 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-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66614556
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOCCN(C)c1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C21H26N4O2/c1-16(24-17(2)26)13-19-8-5-18(6-9-19)7-10-20-14-22-21(23-15-20)25(3)11-12-27-4/h5-6,8-9,14-16H,11-13H2,1-4H3,(H,24,26)
InChIKeyAVLJFYFLDUFCES-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-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66614556) is N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is COCCN(C)c1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1.
What is the InChIKey of N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is AVLJFYFLDUFCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-16(24-17(2)26)13-19-8-5-18(6-9-19)7-10-20-14-22-21(23-15-20)25(3)11-12-27-4/h5-6,8-9,14-16H,11-13H2,1-4H3,(H,24,26).
What are the key properties of N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-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-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66614556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).