(2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide

C20H16N4O — CID 5407759

IUPAC(2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide
SMILESCc1ccc(C2=CC(c3ccccc3)=N/C(=C(/C#N)C(N)=O)N2)cc1
InChIInChI=1S/C20H16N4O/c1-13-7-9-15(10-8-13)18-11-17(14-5-3-2-4-6-14)23-20(24-18)16(12-21)19(22)25/h2-11,24H,1H3,(H2,22,25)/b20-16+
InChIKeyDFBXVPIXOUOSBR-CAPFRKAQSA-N
MW328.38 g/mol
LogP2.65
Rot. Bonds3

About (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide

(2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide (PubChem CID 5407759) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide
PubChem CID5407759
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name(2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide
SMILESCc1ccc(C2=CC(c3ccccc3)=N/C(=C(/C#N)C(N)=O)N2)cc1
InChIInChI=1S/C20H16N4O/c1-13-7-9-15(10-8-13)18-11-17(14-5-3-2-4-6-14)23-20(24-18)16(12-21)19(22)25/h2-11,24H,1H3,(H2,22,25)/b20-16+
InChIKeyDFBXVPIXOUOSBR-CAPFRKAQSA-N
XLogP2.65
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide (CID 5407759) is (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide is Cc1ccc(C2=CC(c3ccccc3)=N/C(=C(/C#N)C(N)=O)N2)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide?
The InChIKey is DFBXVPIXOUOSBR-CAPFRKAQSA-N. The full InChI is InChI=1S/C20H16N4O/c1-13-7-9-15(10-8-13)18-11-17(14-5-3-2-4-6-14)23-20(24-18)16(12-21)19(22)25/h2-11,24H,1H3,(H2,22,25)/b20-16+.
What are the key properties of (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide?
(2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide has a molecular weight of 328.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[6-(4-methylphenyl)-4-phenyl-1H-pyrimidin-2-ylidene]acetamide is sourced from PubChem (CID 5407759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).