N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide

C21H23N7O2 — CID 58955187

IUPACN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CNCCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C21H23N7O2/c1-3-28-16-7-5-4-6-15(16)25-19(28)14(10-22)18-13(2)11-24-21(26-18)27-20(29)17-12-23-8-9-30-17/h4-7,11,17,23,25H,3,8-9,12H2,1-2H3,(H,24,26,27,29)/b19-14+
InChIKeyZTNBOTZGAGOZBL-XMHGGMMESA-N
MW405.46 g/mol
LogP1.86
Rot. Bonds4

About N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide

N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide (PubChem CID 58955187) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide
PubChem CID58955187
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CNCCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C21H23N7O2/c1-3-28-16-7-5-4-6-15(16)25-19(28)14(10-22)18-13(2)11-24-21(26-18)27-20(29)17-12-23-8-9-30-17/h4-7,11,17,23,25H,3,8-9,12H2,1-2H3,(H,24,26,27,29)/b19-14+
InChIKeyZTNBOTZGAGOZBL-XMHGGMMESA-N
XLogP1.86
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
The IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide (CID 58955187) is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)C3CNCCO3)ncc2C)Nc2ccccc21.
What is the InChIKey of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
The InChIKey is ZTNBOTZGAGOZBL-XMHGGMMESA-N. The full InChI is InChI=1S/C21H23N7O2/c1-3-28-16-7-5-4-6-15(16)25-19(28)14(10-22)18-13(2)11-24-21(26-18)27-20(29)17-12-23-8-9-30-17/h4-7,11,17,23,25H,3,8-9,12H2,1-2H3,(H,24,26,27,29)/b19-14+.
What are the key properties of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide is sourced from PubChem (CID 58955187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).