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

C22H22BrN3O3 — CID 51368578

IUPACN-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO
InChIInChI=1S/C22H22BrN3O3/c1-15-19(10-11-27)22(29)26(21(25-15)17-7-3-2-4-8-17)14-20(28)24-13-16-6-5-9-18(23)12-16/h2-9,12,27H,10-11,13-14H2,1H3,(H,24,28)
InChIKeyAXZHJABGDOGCNM-UHFFFAOYSA-N
MW456.34 g/mol
LogP2.83
Rot. Bonds7

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

N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (PubChem CID 51368578) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
PubChem CID51368578
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccccc2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO
InChIInChI=1S/C22H22BrN3O3/c1-15-19(10-11-27)22(29)26(21(25-15)17-7-3-2-4-8-17)14-20(28)24-13-16-6-5-9-18(23)12-16/h2-9,12,27H,10-11,13-14H2,1H3,(H,24,28)
InChIKeyAXZHJABGDOGCNM-UHFFFAOYSA-N
XLogP2.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide (CID 51368578) is N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is Cc1nc(-c2ccccc2)n(CC(=O)NCc2cccc(Br)c2)c(=O)c1CCO.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
The InChIKey is AXZHJABGDOGCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-15-19(10-11-27)22(29)26(21(25-15)17-7-3-2-4-8-17)14-20(28)24-13-16-6-5-9-18(23)12-16/h2-9,12,27H,10-11,13-14H2,1H3,(H,24,28).
What are the key properties of N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide?
N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide has a molecular weight of 456.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).