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

C22H25N7O2 — CID 11384594

IUPACN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CN(C)CCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C22H25N7O2/c1-4-29-17-8-6-5-7-16(17)25-20(29)15(11-23)19-14(2)12-24-22(26-19)27-21(30)18-13-28(3)9-10-31-18/h5-8,12,18,25H,4,9-10,13H2,1-3H3,(H,24,26,27,30)/b20-15+
InChIKeyFPKOYZHEODENCK-HMMYKYKNSA-N
MW419.49 g/mol
LogP2.20
Rot. Bonds4

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

N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide (PubChem CID 11384594) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide
PubChem CID11384594
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)C3CN(C)CCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C22H25N7O2/c1-4-29-17-8-6-5-7-16(17)25-20(29)15(11-23)19-14(2)12-24-22(26-19)27-21(30)18-13-28(3)9-10-31-18/h5-8,12,18,25H,4,9-10,13H2,1-3H3,(H,24,26,27,30)/b20-15+
InChIKeyFPKOYZHEODENCK-HMMYKYKNSA-N
XLogP2.20
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
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]-4-methylmorpholine-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]-4-methylmorpholine-2-carboxamide?
The IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide (CID 11384594) is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide is CCN1/C(=C(\C#N)c2nc(NC(=O)C3CN(C)CCO3)ncc2C)Nc2ccccc21.
What is the InChIKey of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide?
The InChIKey is FPKOYZHEODENCK-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-4-29-17-8-6-5-7-16(17)25-20(29)15(11-23)19-14(2)12-24-22(26-19)27-21(30)18-13-28(3)9-10-31-18/h5-8,12,18,25H,4,9-10,13H2,1-3H3,(H,24,26,27,30)/b20-15+.
What are the key properties of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide?
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-4-methylmorpholine-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 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]-4-methylmorpholine-2-carboxamide is sourced from PubChem (CID 11384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).