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

C23H25N7O3 — CID 11453658

IUPAC4-acetyl-N-[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)C3CN(C(C)=O)CCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C23H25N7O3/c1-4-30-18-8-6-5-7-17(18)26-21(30)16(11-24)20-14(2)12-25-23(27-20)28-22(32)19-13-29(15(3)31)9-10-33-19/h5-8,12,19,26H,4,9-10,13H2,1-3H3,(H,25,27,28,32)/b21-16+
InChIKeyXFVQELOCUVVHQJ-LTGZKZEYSA-N
MW447.50 g/mol
LogP2.12
Rot. Bonds4

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

4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide (PubChem CID 11453658) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide
PubChem CID11453658
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name4-acetyl-N-[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)C3CN(C(C)=O)CCO3)ncc2C)Nc2ccccc21
InChIInChI=1S/C23H25N7O3/c1-4-30-18-8-6-5-7-17(18)26-21(30)16(11-24)20-14(2)12-25-23(27-20)28-22(32)19-13-29(15(3)31)9-10-33-19/h5-8,12,19,26H,4,9-10,13H2,1-3H3,(H,25,27,28,32)/b21-16+
InChIKeyXFVQELOCUVVHQJ-LTGZKZEYSA-N
XLogP2.12
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.12
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 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide (CID 11453658) is 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
The canonical SMILES for 4-acetyl-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)C3CN(C(C)=O)CCO3)ncc2C)Nc2ccccc21.
What is the InChIKey of 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
The InChIKey is XFVQELOCUVVHQJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-4-30-18-8-6-5-7-17(18)26-21(30)16(11-24)20-14(2)12-25-23(27-20)28-22(32)19-13-29(15(3)31)9-10-33-19/h5-8,12,19,26H,4,9-10,13H2,1-3H3,(H,25,27,28,32)/b21-16+.
What are the key properties of 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide?
4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]morpholine-2-carboxamide is sourced from PubChem (CID 11453658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).