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

C21H25N3O2 — CID 66635501

IUPACN-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(OCC(C)C)n2)cc1
InChIInChI=1S/C21H25N3O2/c1-15(2)14-26-21-22-12-11-20(24-21)10-9-18-5-7-19(8-6-18)13-16(3)23-17(4)25/h5-8,11-12,15-16H,13-14H2,1-4H3,(H,23,25)
InChIKeyMTPJZMWZNHIMED-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.98
Rot. Bonds6

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

N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635501) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635501
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(OCC(C)C)n2)cc1
InChIInChI=1S/C21H25N3O2/c1-15(2)14-26-21-22-12-11-20(24-21)10-9-18-5-7-19(8-6-18)13-16(3)23-17(4)25/h5-8,11-12,15-16H,13-14H2,1-4H3,(H,23,25)
InChIKeyMTPJZMWZNHIMED-UHFFFAOYSA-N
XLogP2.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.98
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-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635501) is N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(OCC(C)C)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is MTPJZMWZNHIMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15(2)14-26-21-22-12-11-20(24-21)10-9-18-5-7-19(8-6-18)13-16(3)23-17(4)25/h5-8,11-12,15-16H,13-14H2,1-4H3,(H,23,25).
What are the key properties of N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 351.45 g/mol, XLogP of 2.98, 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-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).