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

C22H22ClN3O3 — CID 51368485

IUPACN-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-14-8-9-17(12-19(14)23)25-20(28)13-26-21(16-6-4-3-5-7-16)24-15(2)18(10-11-27)22(26)29/h3-9,12,27H,10-11,13H2,1-2H3,(H,25,28)
InChIKeyPZQFFEYBIRLBCY-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.35
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (PubChem CID 51368485) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
PubChem CID51368485
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-14-8-9-17(12-19(14)23)25-20(28)13-26-21(16-6-4-3-5-7-16)24-15(2)18(10-11-27)22(26)29/h3-9,12,27H,10-11,13H2,1-2H3,(H,25,28)
InChIKeyPZQFFEYBIRLBCY-UHFFFAOYSA-N
XLogP3.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.35
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-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (CID 51368485) is N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is Cc1ccc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The InChIKey is PZQFFEYBIRLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-8-9-17(12-19(14)23)25-20(28)13-26-21(16-6-4-3-5-7-16)24-15(2)18(10-11-27)22(26)29/h3-9,12,27H,10-11,13H2,1-2H3,(H,25,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide has a molecular weight of 411.89 g/mol, XLogP of 3.35, 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-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).