1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide

C28H28Cl2N8O4 — CID 22487842

IUPAC1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide
SMILESCOc1cc(CNC(=O)C2CN(c3ccnc(-n4ccnc4)n3)CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C28H28Cl2N8O4/c1-41-20-11-18(12-21(14-20)42-2)15-33-26(39)24-16-36(25-5-6-32-27(35-25)37-8-7-31-17-37)9-10-38(24)28(40)34-19-3-4-22(29)23(30)13-19/h3-8,11-14,17,24H,9-10,15-16H2,1-2H3,(H,33,39)(H,34,40)
InChIKeyRBXKZFXKQAQICN-UHFFFAOYSA-N
MW611.49 g/mol
LogP4.03
Rot. Bonds8

About 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide

1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide (PubChem CID 22487842) has the molecular formula C28H28Cl2N8O4 and a molecular weight of 611.49 g/mol. Its IUPAC name is 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide
PubChem CID22487842
Molecular FormulaC28H28Cl2N8O4
Molecular Weight611.49 g/mol
Exact Mass610.16
IUPAC Name1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide
SMILESCOc1cc(CNC(=O)C2CN(c3ccnc(-n4ccnc4)n3)CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C28H28Cl2N8O4/c1-41-20-11-18(12-21(14-20)42-2)15-33-26(39)24-16-36(25-5-6-32-27(35-25)37-8-7-31-17-37)9-10-38(24)28(40)34-19-3-4-22(29)23(30)13-19/h3-8,11-14,17,24H,9-10,15-16H2,1-2H3,(H,33,39)(H,34,40)
InChIKeyRBXKZFXKQAQICN-UHFFFAOYSA-N
XLogP4.03
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 22488459
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
CID 22488782
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 22488764
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-cyclohexyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,2-dicarboxamide
CID 22488796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
CID 22560460
2-N-[2-(5H-furo[3,2-b]pyran-6-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 18459789
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794405
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22487617
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-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide?
The IUPAC name of 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide (CID 22487842) is 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide is COc1cc(CNC(=O)C2CN(c3ccnc(-n4ccnc4)n3)CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1.
What is the InChIKey of 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide?
The InChIKey is RBXKZFXKQAQICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N8O4/c1-41-20-11-18(12-21(14-20)42-2)15-33-26(39)24-16-36(25-5-6-32-27(35-25)37-8-7-31-17-37)9-10-38(24)28(40)34-19-3-4-22(29)23(30)13-19/h3-8,11-14,17,24H,9-10,15-16H2,1-2H3,(H,33,39)(H,34,40).
What are the key properties of 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide?
1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide has a molecular weight of 611.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide is sourced from PubChem (CID 22487842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).