N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide

C22H27N3O2 — CID 144833570

IUPACN-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide
SMILESC=C/C=C(\C=C(/C)CNC(C)=O)c1cc(C(/C=C\C)=C/C=C\C)[nH]c(=O)n1
InChIInChI=1S/C22H27N3O2/c1-6-9-12-18(10-7-2)20-14-21(25-22(27)24-20)19(11-8-3)13-16(4)15-23-17(5)26/h6-14H,3,15H2,1-2,4-5H3,(H,23,26)(H,24,25,27)/b9-6-,10-7-,16-13+,18-12+,19-11+
InChIKeyJUQSLLVKTXSGLD-GZKRKNPZSA-N
MW365.48 g/mol
LogP3.96
Rot. Bonds8

About N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide

N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide (PubChem CID 144833570) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide.

Molecular Properties

Compound NameN-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide
PubChem CID144833570
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide
SMILESC=C/C=C(\C=C(/C)CNC(C)=O)c1cc(C(/C=C\C)=C/C=C\C)[nH]c(=O)n1
InChIInChI=1S/C22H27N3O2/c1-6-9-12-18(10-7-2)20-14-21(25-22(27)24-20)19(11-8-3)13-16(4)15-23-17(5)26/h6-14H,3,15H2,1-2,4-5H3,(H,23,26)(H,24,25,27)/b9-6-,10-7-,16-13+,18-12+,19-11+
InChIKeyJUQSLLVKTXSGLD-GZKRKNPZSA-N
XLogP3.96
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide?
The IUPAC name of N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide (CID 144833570) is N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide.
What is the SMILES notation for N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide?
The canonical SMILES for N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide is C=C/C=C(\C=C(/C)CNC(C)=O)c1cc(C(/C=C\C)=C/C=C\C)[nH]c(=O)n1.
What is the InChIKey of N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide?
The InChIKey is JUQSLLVKTXSGLD-GZKRKNPZSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-6-9-12-18(10-7-2)20-14-21(25-22(27)24-20)19(11-8-3)13-16(4)15-23-17(5)26/h6-14H,3,15H2,1-2,4-5H3,(H,23,26)(H,24,25,27)/b9-6-,10-7-,16-13+,18-12+,19-11+.
What are the key properties of N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide?
N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide has a molecular weight of 365.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-2-methyl-4-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-oxo-1H-pyrimidin-4-yl]hepta-2,4,6-trienyl]acetamide is sourced from PubChem (CID 144833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).