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

C21H26N4O — CID 66635477

IUPACN-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCCN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C21H26N4O/c1-5-14-25(4)21-22-13-12-20(24-21)11-10-18-6-8-19(9-7-18)15-16(2)23-17(3)26/h6-9,12-13,16H,5,14-15H2,1-4H3,(H,23,26)
InChIKeyFIGNBZVSBXKQSB-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.79
Rot. Bonds6

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

N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635477) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635477
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCCN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C21H26N4O/c1-5-14-25(4)21-22-13-12-20(24-21)11-10-18-6-8-19(9-7-18)15-16(2)23-17(3)26/h6-9,12-13,16H,5,14-15H2,1-4H3,(H,23,26)
InChIKeyFIGNBZVSBXKQSB-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.79
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-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635477) is N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CCCN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1.
What is the InChIKey of N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is FIGNBZVSBXKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-14-25(4)21-22-13-12-20(24-21)11-10-18-6-8-19(9-7-18)15-16(2)23-17(3)26/h6-9,12-13,16H,5,14-15H2,1-4H3,(H,23,26).
What are the key properties of N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 350.47 g/mol, XLogP of 2.79, 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-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).