2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

C25H28ClN7O5 — CID 22487562

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESCOCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H28ClN7O5/c1-36-15-24(35)31-6-7-33(22-12-21(26)29-25(30-22)32-5-4-27-16-32)18(14-31)11-23(34)28-13-17-2-3-19-20(10-17)38-9-8-37-19/h2-5,10,12,16,18H,6-9,11,13-15H2,1H3,(H,28,34)
InChIKeyYSUFCUKCUZGDNT-UHFFFAOYSA-N
MW542.00 g/mol
LogP1.46
Rot. Bonds8

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 22487562) has the molecular formula C25H28ClN7O5 and a molecular weight of 542.00 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
PubChem CID22487562
Molecular FormulaC25H28ClN7O5
Molecular Weight542.00 g/mol
Exact Mass541.18
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESCOCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H28ClN7O5/c1-36-15-24(35)31-6-7-33(22-12-21(26)29-25(30-22)32-5-4-27-16-32)18(14-31)11-23(34)28-13-17-2-3-19-20(10-17)38-9-8-37-19/h2-5,10,12,16,18H,6-9,11,13-15H2,1H3,(H,28,34)
InChIKeyYSUFCUKCUZGDNT-UHFFFAOYSA-N
XLogP1.46
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.00
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 22487562) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is COCC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The InChIKey is YSUFCUKCUZGDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O5/c1-36-15-24(35)31-6-7-33(22-12-21(26)29-25(30-22)32-5-4-27-16-32)18(14-31)11-23(34)28-13-17-2-3-19-20(10-17)38-9-8-37-19/h2-5,10,12,16,18H,6-9,11,13-15H2,1H3,(H,28,34).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 542.00 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 22487562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).