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

C20H22N4O — CID 66635478

IUPACN-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC3)n2)cc1
InChIInChI=1S/C20H22N4O/c1-15(22-16(2)25)14-18-6-4-17(5-7-18)8-9-19-10-11-21-20(23-19)24-12-3-13-24/h4-7,10-11,15H,3,12-14H2,1-2H3,(H,22,25)
InChIKeyKYRXALZKHBSCEJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.15
Rot. Bonds4

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

N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635478) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635478
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC3)n2)cc1
InChIInChI=1S/C20H22N4O/c1-15(22-16(2)25)14-18-6-4-17(5-7-18)8-9-19-10-11-21-20(23-19)24-12-3-13-24/h4-7,10-11,15H,3,12-14H2,1-2H3,(H,22,25)
InChIKeyKYRXALZKHBSCEJ-UHFFFAOYSA-N
XLogP2.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.15
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-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635478) is N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCC3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is KYRXALZKHBSCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15(22-16(2)25)14-18-6-4-17(5-7-18)8-9-19-10-11-21-20(23-19)24-12-3-13-24/h4-7,10-11,15H,3,12-14H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 334.42 g/mol, XLogP of 2.15, 4 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-(azetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).