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

C22H28N4O — CID 66635513

IUPACN-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)CC(C)C)n2)cc1
InChIInChI=1S/C22H28N4O/c1-16(2)15-26(5)22-23-13-12-21(25-22)11-10-19-6-8-20(9-7-19)14-17(3)24-18(4)27/h6-9,12-13,16-17H,14-15H2,1-5H3,(H,24,27)
InChIKeyDBVVYSHMAJQRMY-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.04
Rot. Bonds6

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

N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635513) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635513
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)CC(C)C)n2)cc1
InChIInChI=1S/C22H28N4O/c1-16(2)15-26(5)22-23-13-12-21(25-22)11-10-19-6-8-20(9-7-19)14-17(3)24-18(4)27/h6-9,12-13,16-17H,14-15H2,1-5H3,(H,24,27)
InChIKeyDBVVYSHMAJQRMY-UHFFFAOYSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.04
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(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635513) is N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N(C)CC(C)C)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is DBVVYSHMAJQRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16(2)15-26(5)22-23-13-12-21(25-22)11-10-19-6-8-20(9-7-19)14-17(3)24-18(4)27/h6-9,12-13,16-17H,14-15H2,1-5H3,(H,24,27).
What are the key properties of N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 3.04, 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(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).