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

C22H25N7O2 — CID 11327589

IUPACN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)CN3CCOCC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C22H25N7O2/c1-3-29-18-7-5-4-6-17(18)25-21(29)16(12-23)20-15(2)13-24-22(27-20)26-19(30)14-28-8-10-31-11-9-28/h4-7,13,25H,3,8-11,14H2,1-2H3,(H,24,26,27,30)/b21-16+
InChIKeyKZCJWTXBFMWJFY-LTGZKZEYSA-N
MW419.49 g/mol
LogP2.20
Rot. Bonds5

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

N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 11327589) 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]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide
PubChem CID11327589
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]-2-morpholin-4-ylacetamide
SMILESCCN1/C(=C(\C#N)c2nc(NC(=O)CN3CCOCC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C22H25N7O2/c1-3-29-18-7-5-4-6-17(18)25-21(29)16(12-23)20-15(2)13-24-22(27-20)26-19(30)14-28-8-10-31-11-9-28/h4-7,13,25H,3,8-11,14H2,1-2H3,(H,24,26,27,30)/b21-16+
InChIKeyKZCJWTXBFMWJFY-LTGZKZEYSA-N
XLogP2.20
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide (CID 11327589) is N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide is CCN1/C(=C(\C#N)c2nc(NC(=O)CN3CCOCC3)ncc2C)Nc2ccccc21.
What is the InChIKey of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is KZCJWTXBFMWJFY-LTGZKZEYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-3-29-18-7-5-4-6-17(18)25-21(29)16(12-23)20-15(2)13-24-22(27-20)26-19(30)14-28-8-10-31-11-9-28/h4-7,13,25H,3,8-11,14H2,1-2H3,(H,24,26,27,30)/b21-16+.
What are the key properties of N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide?
N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 419.49 g/mol, XLogP of 2.20, 5 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]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 11327589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).