2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

C24H28ClN7O3 — CID 54318040

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc(C)cc2)C1
InChIInChI=1S/C24H28ClN7O3/c1-17-3-5-18(6-4-17)13-27-22(33)11-19-14-30(23(34)15-35-2)9-10-32(19)21-12-20(25)28-24(29-21)31-8-7-26-16-31/h3-8,12,16,19H,9-11,13-15H2,1-2H3,(H,27,33)
InChIKeySPQHHPWEJSVRHH-UHFFFAOYSA-N
MW497.99 g/mol
LogP1.99
Rot. Bonds8

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 54318040) has the molecular formula C24H28ClN7O3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID54318040
Molecular FormulaC24H28ClN7O3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc(C)cc2)C1
InChIInChI=1S/C24H28ClN7O3/c1-17-3-5-18(6-4-17)13-27-22(33)11-19-14-30(23(34)15-35-2)9-10-32(19)21-12-20(25)28-24(29-21)31-8-7-26-16-31/h3-8,12,16,19H,9-11,13-15H2,1-2H3,(H,27,33)
InChIKeySPQHHPWEJSVRHH-UHFFFAOYSA-N
XLogP1.99
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 54145740
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 87794035
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 54397668
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 56980737
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54426948
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 87794429
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794653
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 87975085

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 54318040) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is COCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc(C)cc2)C1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is SPQHHPWEJSVRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3/c1-17-3-5-18(6-4-17)13-27-22(33)11-19-14-30(23(34)15-35-2)9-10-32(19)21-12-20(25)28-24(29-21)31-8-7-26-16-31/h3-8,12,16,19H,9-11,13-15H2,1-2H3,(H,27,33).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 497.99 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 54318040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).