N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide

C21H19ClFN3O3 — CID 51368519

IUPACN-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1CCO
InChIInChI=1S/C21H19ClFN3O3/c1-13-16(9-10-27)21(29)26(20(24-13)14-5-3-2-4-6-14)12-19(28)25-15-7-8-18(23)17(22)11-15/h2-8,11,27H,9-10,12H2,1H3,(H,25,28)
InChIKeyVSLYUKYODSUCKW-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.18
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (PubChem CID 51368519) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
PubChem CID51368519
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1CCO
InChIInChI=1S/C21H19ClFN3O3/c1-13-16(9-10-27)21(29)26(20(24-13)14-5-3-2-4-6-14)12-19(28)25-15-7-8-18(23)17(22)11-15/h2-8,11,27H,9-10,12H2,1H3,(H,25,28)
InChIKeyVSLYUKYODSUCKW-UHFFFAOYSA-N
XLogP3.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (CID 51368519) is N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1CCO.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The InChIKey is VSLYUKYODSUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-13-16(9-10-27)21(29)26(20(24-13)14-5-3-2-4-6-14)12-19(28)25-15-7-8-18(23)17(22)11-15/h2-8,11,27H,9-10,12H2,1H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide has a molecular weight of 415.85 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).