ethane;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

C24H33N3O2 — CID 144833569

IUPACethane;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
SMILESC=C/C=C(\C=C(/C)CNC(C)=O)c1cc(C(/C=C\C)=C/C=C\C)[nH]c(=O)n1.CC
InChIInChI=1S/C22H27N3O2.C2H6/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;1-2/h6-14H,3,15H2,1-2,4-5H3,(H,23,26)(H,24,25,27);1-2H3/b9-6-,10-7-,16-13+,18-12+,19-11+;
InChIKeyFBHMBARYURLEAF-KJIFHMFSSA-N
MW395.55 g/mol
LogP4.98
Rot. Bonds8

About ethane;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

ethane;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 144833569) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID144833569
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Nameethane;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
SMILESC=C/C=C(\C=C(/C)CNC(C)=O)c1cc(C(/C=C\C)=C/C=C\C)[nH]c(=O)n1.CC
InChIInChI=1S/C22H27N3O2.C2H6/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;1-2/h6-14H,3,15H2,1-2,4-5H3,(H,23,26)(H,24,25,27);1-2H3/b9-6-,10-7-,16-13+,18-12+,19-11+;
InChIKeyFBHMBARYURLEAF-KJIFHMFSSA-N
XLogP4.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;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 with MolForge

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Related Compounds

N-ethyl-N-[3-[1-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]ethenylamino]propyl]propanamide;methoxymethane
CID 143382147
ethane;N-[(E)-[(Z,2E)-5-methyl-2-propylidenehept-3-enylidene]amino]sulfanyl-6-prop-1-en-2-yl-1,2-dihydropyridin-2-amine;propane;N-prop-2-enylacetamide
CID 143710883
1-[(4Z,6E)-6-amino-3-methylideneocta-4,6-dienyl]-3-[2-(4-iminocyclohexa-1,5-dien-1-yl)ethyl]urea
CID 163597665
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]acetamide
CID 170243853
4-methyl-5-[(Z)-2-(methylamino)prop-1-enyl]-1-[(3E)-3-methyl-7-(methylamino)-5-methylidenehepta-1,3-dien-2-yl]pyrimidin-2-one
CID 173751423
6-tert-butyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide
CID 118785130
N-ethyl-N-[3-[1-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]ethenylamino]propyl]propanamide
CID 143382148
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
N-[[3-methyl-5-[[(3Z,5Z)-5-propan-2-ylhepta-1,3,5-trien-2-yl]amino]-2H-1,4-diazepin-6-yl]methyl]-N-propan-2-ylacetamide
CID 156852619
6-tert-butyl-N-(3,7-dimethylocta-2,6-dienyl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 171134955
(5Z,6E)-6-ethylidene-N-(3-methylbutyl)-5-prop-2-enylidenepyridine-2-carboxamide
CID 172376469

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 144833569) is ethane;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 ethane;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 ethane;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.CC.
What is the InChIKey of ethane;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 FBHMBARYURLEAF-KJIFHMFSSA-N. The full InChI is InChI=1S/C22H27N3O2.C2H6/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;1-2/h6-14H,3,15H2,1-2,4-5H3,(H,23,26)(H,24,25,27);1-2H3/b9-6-,10-7-,16-13+,18-12+,19-11+;.
What are the key properties of ethane;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?
ethane;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 395.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 144833569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).