N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide

C28H37N7O5 — CID 22598368

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
SMILESCOCC(=O)N1CCN(c2nc(-n3ccnc3)ncc2C(C)C)C(CC(=O)NCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C28H37N7O5/c1-19(2)22-15-31-28(34-9-8-29-18-34)32-27(22)35-11-10-33(26(37)17-38-3)16-21(35)13-25(36)30-14-20-6-7-23(39-4)24(12-20)40-5/h6-9,12,15,18-19,21H,10-11,13-14,16-17H2,1-5H3,(H,30,36)
InChIKeyAVWAULOMHDWHCO-UHFFFAOYSA-N
MW551.65 g/mol
LogP2.17
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide (PubChem CID 22598368) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
PubChem CID22598368
Molecular FormulaC28H37N7O5
Molecular Weight551.65 g/mol
Exact Mass551.29
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
SMILESCOCC(=O)N1CCN(c2nc(-n3ccnc3)ncc2C(C)C)C(CC(=O)NCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C28H37N7O5/c1-19(2)22-15-31-28(34-9-8-29-18-34)32-27(22)35-11-10-33(26(37)17-38-3)16-21(35)13-25(36)30-14-20-6-7-23(39-4)24(12-20)40-5/h6-9,12,15,18-19,21H,10-11,13-14,16-17H2,1-5H3,(H,30,36)
InChIKeyAVWAULOMHDWHCO-UHFFFAOYSA-N
XLogP2.17
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
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
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-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 54500167
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-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-(2-imidazol-1-yl-3-propan-2-yl-4H-pyrimidin-6-yl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 70032939
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 54482375
N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 54141254
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 87794035
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide (CID 22598368) is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide is COCC(=O)N1CCN(c2nc(-n3ccnc3)ncc2C(C)C)C(CC(=O)NCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
The InChIKey is AVWAULOMHDWHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-19(2)22-15-31-28(34-9-8-29-18-34)32-27(22)35-11-10-33(26(37)17-38-3)16-21(35)13-25(36)30-14-20-6-7-23(39-4)24(12-20)40-5/h6-9,12,15,18-19,21H,10-11,13-14,16-17H2,1-5H3,(H,30,36).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide has a molecular weight of 551.65 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22598368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).