N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide

C17H19BrN4O2 — CID 78136849

IUPACN-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1
InChIInChI=1S/C17H19BrN4O2/c1-11(21-12(2)23)13-3-5-15(6-4-13)24-16-9-22(10-16)17-19-7-14(18)8-20-17/h3-8,11,16H,9-10H2,1-2H3,(H,21,23)
InChIKeyCBKNHQRILNEGAA-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.70
Rot. Bonds5

About N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide

N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 78136849) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID78136849
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC NameN-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1
InChIInChI=1S/C17H19BrN4O2/c1-11(21-12(2)23)13-3-5-15(6-4-13)24-16-9-22(10-16)17-19-7-14(18)8-20-17/h3-8,11,16H,9-10H2,1-2H3,(H,21,23)
InChIKeyCBKNHQRILNEGAA-UHFFFAOYSA-N
XLogP2.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide (CID 78136849) is N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1.
What is the InChIKey of N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is CBKNHQRILNEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-11(21-12(2)23)13-3-5-15(6-4-13)24-16-9-22(10-16)17-19-7-14(18)8-20-17/h3-8,11,16H,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 391.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 78136849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).