(4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide

C24H31BrN6O2 — CID 142900458

IUPAC(4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESC=C/C=C(\C=C)CC(N)C(=O)Nc1ccccc1.CC(=O)NCCNc1nc(C)ncc1Br
InChIInChI=1S/C15H18N2O.C9H13BrN4O/c1-3-8-12(4-2)11-14(16)15(18)17-13-9-6-5-7-10-13;1-6-13-5-8(10)9(14-6)12-4-3-11-7(2)15/h3-10,14H,1-2,11,16H2,(H,17,18);5H,3-4H2,1-2H3,(H,11,15)(H,12,13,14)/b12-8+;
InChIKeyDLSZLDYCVWSWEO-MXZHIVQLSA-N
MW515.46 g/mol
LogP3.74
Rot. Bonds10

About (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide

(4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide (PubChem CID 142900458) has the molecular formula C24H31BrN6O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide.

Molecular Properties

Compound Name(4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide
PubChem CID142900458
Molecular FormulaC24H31BrN6O2
Molecular Weight515.46 g/mol
Exact Mass514.17
IUPAC Name(4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide
SMILESC=C/C=C(\C=C)CC(N)C(=O)Nc1ccccc1.CC(=O)NCCNc1nc(C)ncc1Br
InChIInChI=1S/C15H18N2O.C9H13BrN4O/c1-3-8-12(4-2)11-14(16)15(18)17-13-9-6-5-7-10-13;1-6-13-5-8(10)9(14-6)12-4-3-11-7(2)15/h3-10,14H,1-2,11,16H2,(H,17,18);5H,3-4H2,1-2H3,(H,11,15)(H,12,13,14)/b12-8+;
InChIKeyDLSZLDYCVWSWEO-MXZHIVQLSA-N
XLogP3.74
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide?
The IUPAC name of (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide (CID 142900458) is (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide.
What is the SMILES notation for (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide?
The canonical SMILES for (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide is C=C/C=C(\C=C)CC(N)C(=O)Nc1ccccc1.CC(=O)NCCNc1nc(C)ncc1Br.
What is the InChIKey of (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide?
The InChIKey is DLSZLDYCVWSWEO-MXZHIVQLSA-N. The full InChI is InChI=1S/C15H18N2O.C9H13BrN4O/c1-3-8-12(4-2)11-14(16)15(18)17-13-9-6-5-7-10-13;1-6-13-5-8(10)9(14-6)12-4-3-11-7(2)15/h3-10,14H,1-2,11,16H2,(H,17,18);5H,3-4H2,1-2H3,(H,11,15)(H,12,13,14)/b12-8+;.
What are the key properties of (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide?
(4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide has a molecular weight of 515.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-amino-4-ethenyl-N-phenylhepta-4,6-dienamide;N-[2-[(5-bromo-2-methylpyrimidin-4-yl)amino]ethyl]acetamide is sourced from PubChem (CID 142900458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).