2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide

C22H22FN3O3 — CID 90516157

IUPAC2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
SMILESCc1cccc(OCC(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c1C
InChIInChI=1S/C22H22FN3O3/c1-15-4-3-5-20(16(15)2)29-13-21(27)24-10-11-26-14-25-19(12-22(26)28)17-6-8-18(23)9-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyBOHPALSWLLVCKC-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.86
Rot. Bonds7

About 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide

2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide (PubChem CID 90516157) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
PubChem CID90516157
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
SMILESCc1cccc(OCC(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c1C
InChIInChI=1S/C22H22FN3O3/c1-15-4-3-5-20(16(15)2)29-13-21(27)24-10-11-26-14-25-19(12-22(26)28)17-6-8-18(23)9-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyBOHPALSWLLVCKC-UHFFFAOYSA-N
XLogP2.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylphenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]acetamide
CID 90515630
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 90516244
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516229
2-(4-methylphenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]acetamide
CID 90515704
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 90516097
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 90516106
2-(3-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515868
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 90515885
2-(4-bromophenyl)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516071
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516282
2,6-dimethoxy-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515515

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide (CID 90516157) is 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide is Cc1cccc(OCC(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The InChIKey is BOHPALSWLLVCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-15-4-3-5-20(16(15)2)29-13-21(27)24-10-11-26-14-25-19(12-22(26)28)17-6-8-18(23)9-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide has a molecular weight of 395.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 90516157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).