phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

C27H25N7O5 — CID 22560462

IUPACphenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CN(c2cc(-n3ccnc3)ncn2)CCN1C(=O)Oc1ccccc1
InChIInChI=1S/C27H25N7O5/c35-26(29-14-19-6-7-22-23(12-19)38-18-37-22)21-15-32(24-13-25(31-16-30-24)33-9-8-28-17-33)10-11-34(21)27(36)39-20-4-2-1-3-5-20/h1-9,12-13,16-17,21H,10-11,14-15,18H2,(H,29,35)
InChIKeyIVZXVMHMCBSURR-UHFFFAOYSA-N
MW527.54 g/mol
LogP2.40
Rot. Bonds6

About phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22560462) has the molecular formula C27H25N7O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22560462
Molecular FormulaC27H25N7O5
Molecular Weight527.54 g/mol
Exact Mass527.19
IUPAC Namephenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CN(c2cc(-n3ccnc3)ncn2)CCN1C(=O)Oc1ccccc1
InChIInChI=1S/C27H25N7O5/c35-26(29-14-19-6-7-22-23(12-19)38-18-37-22)21-15-32(24-13-25(31-16-30-24)33-9-8-28-17-33)10-11-34(21)27(36)39-20-4-2-1-3-5-20/h1-9,12-13,16-17,21H,10-11,14-15,18H2,(H,29,35)
InChIKeyIVZXVMHMCBSURR-UHFFFAOYSA-N
XLogP2.40
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22560538
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
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
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(6-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22560501
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-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide
CID 22487533
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018157
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
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22487764
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22560462) is phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is O=C(NCc1ccc2c(c1)OCO2)C1CN(c2cc(-n3ccnc3)ncn2)CCN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is IVZXVMHMCBSURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O5/c35-26(29-14-19-6-7-22-23(12-19)38-18-37-22)21-15-32(24-13-25(31-16-30-24)33-9-8-28-17-33)10-11-34(21)27(36)39-20-4-2-1-3-5-20/h1-9,12-13,16-17,21H,10-11,14-15,18H2,(H,29,35).
What are the key properties of phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 527.54 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22560462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).