2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide

C21H20ClN3O3 — CID 90515636

IUPAC2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)NCCn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C21H20ClN3O3/c1-15(28-18-9-5-8-17(22)12-18)21(27)23-10-11-25-14-24-19(13-20(25)26)16-6-3-2-4-7-16/h2-9,12-15H,10-11H2,1H3,(H,23,27)
InChIKeyMKVHJAVAABRNAR-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.15
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide

2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide (PubChem CID 90515636) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide
PubChem CID90515636
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide
SMILESCC(Oc1cccc(Cl)c1)C(=O)NCCn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C21H20ClN3O3/c1-15(28-18-9-5-8-17(22)12-18)21(27)23-10-11-25-14-24-19(13-20(25)26)16-6-3-2-4-7-16/h2-9,12-15H,10-11H2,1H3,(H,23,27)
InChIKeyMKVHJAVAABRNAR-UHFFFAOYSA-N
XLogP3.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenoxy)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 121119643
(2S)-2-(2-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide
CID 95369177
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)propanamide
CID 90515888
N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-2-phenoxypropanamide
CID 121119228
2-(3,5-dimethylphenoxy)-N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]propanamide
CID 121106658
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
2,6-dimethoxy-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515515
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 121106800
2-(4-methylphenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]acetamide
CID 90515704
2-(2-methoxyphenyl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]acetamide
CID 90515649
2-(3-chlorophenoxy)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 18114553
2-(2,4-dichlorophenoxy)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 121119555

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide (CID 90515636) is 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide is CC(Oc1cccc(Cl)c1)C(=O)NCCn1cnc(-c2ccccc2)cc1=O.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide?
The InChIKey is MKVHJAVAABRNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-15(28-18-9-5-8-17(22)12-18)21(27)23-10-11-25-14-24-19(13-20(25)26)16-6-3-2-4-7-16/h2-9,12-15H,10-11H2,1H3,(H,23,27).
What are the key properties of 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide?
2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide has a molecular weight of 397.86 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 90515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).