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

C26H32ClN7O4 — CID 87794035

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(C(C)NC(=O)CC2CN(C(=O)COC)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C26H32ClN7O4/c1-4-38-21-7-5-19(6-8-21)18(2)29-24(35)13-20-15-32(25(36)16-37-3)11-12-34(20)23-14-22(27)30-26(31-23)33-10-9-28-17-33/h5-10,14,17-18,20H,4,11-13,15-16H2,1-3H3,(H,29,35)
InChIKeySMCJVWVNLKVKGN-UHFFFAOYSA-N
MW542.04 g/mol
LogP2.65
Rot. Bonds10

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

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 87794035) has the molecular formula C26H32ClN7O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID87794035
Molecular FormulaC26H32ClN7O4
Molecular Weight542.04 g/mol
Exact Mass541.22
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(C(C)NC(=O)CC2CN(C(=O)COC)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1
InChIInChI=1S/C26H32ClN7O4/c1-4-38-21-7-5-19(6-8-21)18(2)29-24(35)13-20-15-32(25(36)16-37-3)11-12-34(20)23-14-22(27)30-26(31-23)33-10-9-28-17-33/h5-10,14,17-18,20H,4,11-13,15-16H2,1-3H3,(H,29,35)
InChIKeySMCJVWVNLKVKGN-UHFFFAOYSA-N
XLogP2.65
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[1-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide (CID 87794035) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc(C(C)NC(=O)CC2CN(C(=O)COC)CCN2c2cc(Cl)nc(-n3ccnc3)n2)cc1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is SMCJVWVNLKVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4/c1-4-38-21-7-5-19(6-8-21)18(2)29-24(35)13-20-15-32(25(36)16-37-3)11-12-34(20)23-14-22(27)30-26(31-23)33-10-9-28-17-33/h5-10,14,17-18,20H,4,11-13,15-16H2,1-3H3,(H,29,35).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 542.04 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[1-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 87794035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).