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

C26H31N7O4 — CID 11420759

IUPACtert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CN(C(=O)OC(C)(C)C)CCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C26H31N7O4/c1-6-33-19-10-8-7-9-18(19)29-22(33)17(13-27)21-16(2)14-28-24(30-21)31-23(34)20-15-32(11-12-36-20)25(35)37-26(3,4)5/h7-10,14,20,29H,6,11-12,15H2,1-5H3,(H,28,30,31,34)/b22-17+
InChIKeyVURLLNVPFYMLEW-OQKWZONESA-N
MW505.58 g/mol
LogP3.50
Rot. Bonds4

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

tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate (PubChem CID 11420759) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate
PubChem CID11420759
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Nametert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CN(C(=O)OC(C)(C)C)CCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C26H31N7O4/c1-6-33-19-10-8-7-9-18(19)29-22(33)17(13-27)21-16(2)14-28-24(30-21)31-23(34)20-15-32(11-12-36-20)25(35)37-26(3,4)5/h7-10,14,20,29H,6,11-12,15H2,1-5H3,(H,28,30,31,34)/b22-17+
InChIKeyVURLLNVPFYMLEW-OQKWZONESA-N
XLogP3.50
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate (CID 11420759) is tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate is CCN1/C(=C(\C#N)c2nc(NC(=O)C3CN(C(=O)OC(C)(C)C)CCO3)ncc2C)Nc2ccccc21.
What is the InChIKey of tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate?
The InChIKey is VURLLNVPFYMLEW-OQKWZONESA-N. The full InChI is InChI=1S/C26H31N7O4/c1-6-33-19-10-8-7-9-18(19)29-22(33)17(13-27)21-16(2)14-28-24(30-21)31-23(34)20-15-32(11-12-36-20)25(35)37-26(3,4)5/h7-10,14,20,29H,6,11-12,15H2,1-5H3,(H,28,30,31,34)/b22-17+.
What are the key properties of tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 11420759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).