methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate

C25H31N7O4 — CID 69348044

IUPACmethyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc(OC)cc2)C1
InChIInChI=1S/C25H31N7O4/c1-18-14-22(29-24(28-18)31-11-10-26-17-31)32-13-12-30(25(34)36-3)16-20(32)15-23(33)27-9-8-19-4-6-21(35-2)7-5-19/h4-7,10-11,14,17,20H,8-9,12-13,15-16H2,1-3H3,(H,27,33)
InChIKeyAAASYQVRUJJBRO-UHFFFAOYSA-N
MW493.57 g/mol
LogP1.99
Rot. Bonds8

About methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate

methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 69348044) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID69348044
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Namemethyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc(OC)cc2)C1
InChIInChI=1S/C25H31N7O4/c1-18-14-22(29-24(28-18)31-11-10-26-17-31)32-13-12-30(25(34)36-3)16-20(32)15-23(33)27-9-8-19-4-6-21(35-2)7-5-19/h4-7,10-11,14,17,20H,8-9,12-13,15-16H2,1-3H3,(H,27,33)
InChIKeyAAASYQVRUJJBRO-UHFFFAOYSA-N
XLogP1.99
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
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
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 69348008
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
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
methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 87794395
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
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 54278226
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 69348044) is methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCCc2ccc(OC)cc2)C1.
What is the InChIKey of methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is AAASYQVRUJJBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-18-14-22(29-24(28-18)31-11-10-26-17-31)32-13-12-30(25(34)36-3)16-20(32)15-23(33)27-9-8-19-4-6-21(35-2)7-5-19/h4-7,10-11,14,17,20H,8-9,12-13,15-16H2,1-3H3,(H,27,33).
What are the key properties of methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 69348044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).