2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid

C25H28ClN7O6 — CID 22488459

IUPAC2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
SMILESCCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)COCC(=O)O)cc1
InChIInChI=1S/C25H28ClN7O6/c1-2-39-18-5-3-17(4-6-18)12-28-24(37)19-13-31(9-10-33(19)22(34)14-38-15-23(35)36)21-11-20(26)29-25(30-21)32-8-7-27-16-32/h3-8,11,16,19H,2,9-10,12-15H2,1H3,(H,28,37)(H,35,36)
InChIKeyQUZYOBBILAUNBX-UHFFFAOYSA-N
MW558.00 g/mol
LogP1.15
Rot. Bonds11

About 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 22488459) has the molecular formula C25H28ClN7O6 and a molecular weight of 558.00 g/mol. Its IUPAC name is 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID22488459
Molecular FormulaC25H28ClN7O6
Molecular Weight558.00 g/mol
Exact Mass557.18
IUPAC Name2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
SMILESCCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)COCC(=O)O)cc1
InChIInChI=1S/C25H28ClN7O6/c1-2-39-18-5-3-17(4-6-18)12-28-24(37)19-13-31(9-10-33(19)22(34)14-38-15-23(35)36)21-11-20(26)29-25(30-21)32-8-7-27-16-32/h3-8,11,16,19H,2,9-10,12-15H2,1H3,(H,28,37)(H,35,36)
InChIKeyQUZYOBBILAUNBX-UHFFFAOYSA-N
XLogP1.15
TPSA152.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.00
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperazine-2-carboxamide
CID 22488782
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
1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide
CID 22487842
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 22488591
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
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 56980737
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(oxolane-2-carbonyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794405
1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide
CID 22487533
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 54318040
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1,1-dimethylpiperazin-1-ium-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 87975085
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 87794035

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid (CID 22488459) is 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid is CCOc1ccc(CNC(=O)C2CN(c3cc(Cl)nc(-n4ccnc4)n3)CCN2C(=O)COCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is QUZYOBBILAUNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O6/c1-2-39-18-5-3-17(4-6-18)12-28-24(37)19-13-31(9-10-33(19)22(34)14-38-15-23(35)36)21-11-20(26)29-25(30-21)32-8-7-27-16-32/h3-8,11,16,19H,2,9-10,12-15H2,1H3,(H,28,37)(H,35,36).
What are the key properties of 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 558.00 g/mol, XLogP of 1.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 22488459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).