tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate

C27H33N7O3 — CID 11249126

IUPACtert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C27H33N7O3/c1-6-34-21-10-8-7-9-20(21)30-23(34)19(15-28)22-17(2)16-29-25(31-22)32-24(35)18-11-13-33(14-12-18)26(36)37-27(3,4)5/h7-10,16,18,30H,6,11-14H2,1-5H3,(H,29,31,32,35)/b23-19+
InChIKeyAFDJAZHLPCUCJO-FCDQGJHFSA-N
MW503.61 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 11249126) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID11249126
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Nametert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C27H33N7O3/c1-6-34-21-10-8-7-9-20(21)30-23(34)19(15-28)22-17(2)16-29-25(31-22)32-24(35)18-11-13-33(14-12-18)26(36)37-27(3,4)5/h7-10,16,18,30H,6,11-14H2,1-5H3,(H,29,31,32,35)/b23-19+
InChIKeyAFDJAZHLPCUCJO-FCDQGJHFSA-N
XLogP4.51
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate (CID 11249126) is tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate is CCN1/C(=C(\C#N)c2nc(NC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ncc2C)Nc2ccccc21.
What is the InChIKey of tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is AFDJAZHLPCUCJO-FCDQGJHFSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-6-34-21-10-8-7-9-20(21)30-23(34)19(15-28)22-17(2)16-29-25(31-22)32-24(35)18-11-13-33(14-12-18)26(36)37-27(3,4)5/h7-10,16,18,30H,6,11-14H2,1-5H3,(H,29,31,32,35)/b23-19+.
What are the key properties of tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 503.61 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 11249126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).