2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

C25H28ClN3O5 — CID 95185819

IUPAC2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC
InChIInChI=1S/C25H28ClN3O5/c1-15(17-8-9-21(33-3)22(13-17)34-4)27-23(31)14-29-24(18-6-5-7-19(26)12-18)28-16(2)20(10-11-30)25(29)32/h5-9,12-13,15,30H,10-11,14H2,1-4H3,(H,27,31)/t15-/m0/s1
InChIKeyZXMFLUWUKKFBIZ-HNNXBMFYSA-N
MW485.97 g/mol
LogP3.30
Rot. Bonds9

About 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 95185819) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID95185819
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Name2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC
InChIInChI=1S/C25H28ClN3O5/c1-15(17-8-9-21(33-3)22(13-17)34-4)27-23(31)14-29-24(18-6-5-7-19(26)12-18)28-16(2)20(10-11-30)25(29)32/h5-9,12-13,15,30H,10-11,14H2,1-4H3,(H,27,31)/t15-/m0/s1
InChIKeyZXMFLUWUKKFBIZ-HNNXBMFYSA-N
XLogP3.30
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 95185380
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 51368703
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 51369001
2-[2-(3-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 95185499
2-[2-(3-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
CID 95185503
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 51368933
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 95185360
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 95185364
2-(3-chlorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 91912089
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(3,4-dimethylphenyl)methyl]acetamide
CID 51369032
N-(4-chloro-2-fluorophenyl)-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368967
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51368620

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 95185819) is 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc([C@H](C)NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1OC.
What is the InChIKey of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is ZXMFLUWUKKFBIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-15(17-8-9-21(33-3)22(13-17)34-4)27-23(31)14-29-24(18-6-5-7-19(26)12-18)28-16(2)20(10-11-30)25(29)32/h5-9,12-13,15,30H,10-11,14H2,1-4H3,(H,27,31)/t15-/m0/s1.
What are the key properties of 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 485.97 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 95185819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).