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

C21H20ClN3O3 — CID 91924252

IUPACN-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1CCO
InChIInChI=1S/C21H20ClN3O3/c1-14-18(11-12-26)21(28)25(20(23-14)15-5-3-2-4-6-15)13-19(27)24-17-9-7-16(22)8-10-17/h2-10,26H,11-13H2,1H3,(H,24,27)
InChIKeyWLOFYTXIDKKMEZ-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.05
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (PubChem CID 91924252) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
PubChem CID91924252
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1CCO
InChIInChI=1S/C21H20ClN3O3/c1-14-18(11-12-26)21(28)25(20(23-14)15-5-3-2-4-6-15)13-19(27)24-17-9-7-16(22)8-10-17/h2-10,26H,11-13H2,1H3,(H,24,27)
InChIKeyWLOFYTXIDKKMEZ-UHFFFAOYSA-N
XLogP3.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (CID 91924252) is N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1CCO.
What is the InChIKey of N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The InChIKey is WLOFYTXIDKKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14-18(11-12-26)21(28)25(20(23-14)15-5-3-2-4-6-15)13-19(27)24-17-9-7-16(22)8-10-17/h2-10,26H,11-13H2,1H3,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide has a molecular weight of 397.86 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is sourced from PubChem (CID 91924252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).