N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide

C22H22ClN3O3 — CID 51368921

IUPACN-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccccc2)c(=O)c1CCO
InChIInChI=1S/C22H22ClN3O3/c1-15-19(10-11-27)22(29)26(21(25-15)17-8-5-9-18(23)12-17)14-20(28)24-13-16-6-3-2-4-7-16/h2-9,12,27H,10-11,13-14H2,1H3,(H,24,28)
InChIKeyCQGSCLDKAIZGMS-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.72
Rot. Bonds7

About N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide

N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 51368921) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
PubChem CID51368921
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccccc2)c(=O)c1CCO
InChIInChI=1S/C22H22ClN3O3/c1-15-19(10-11-27)22(29)26(21(25-15)17-8-5-9-18(23)12-17)14-20(28)24-13-16-6-3-2-4-7-16/h2-9,12,27H,10-11,13-14H2,1H3,(H,24,28)
InChIKeyCQGSCLDKAIZGMS-UHFFFAOYSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (CID 51368921) is N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccccc2)c(=O)c1CCO.
What is the InChIKey of N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is CQGSCLDKAIZGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15-19(10-11-27)22(29)26(21(25-15)17-8-5-9-18(23)12-17)14-20(28)24-13-16-6-3-2-4-7-16/h2-9,12,27H,10-11,13-14H2,1H3,(H,24,28).
What are the key properties of N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 411.89 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(3-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).