acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane

C34H57N5O4 — CID 177055215

IUPACacetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane
SMILESC/C=C(\C=C/N(C=O)C1C=CC=CC1)C(=O)NCC1=C/C(=N\CC)NC(C)N1.C1CCCCC1.CC=O.CCCCOC
InChIInChI=1S/C21H29N5O2.C6H12.C5H12O.C2H4O/c1-4-17(11-12-26(15-27)19-9-7-6-8-10-19)21(28)23-14-18-13-20(22-5-2)25-16(3)24-18;1-2-4-6-5-3-1;1-3-4-5-6-2;1-2-3/h4,6-9,11-13,15-16,19,24H,5,10,14H2,1-3H3,(H,22,25)(H,23,28);1-6H2;3-5H2,1-2H3;2H,1H3/b12-11-,17-4+;;;
InChIKeySGIOTBHYNNYXLA-JZICKSILSA-N
MW599.86 g/mol
LogP5.73
Rot. Bonds11

About acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane

acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane (PubChem CID 177055215) has the molecular formula C34H57N5O4 and a molecular weight of 599.86 g/mol. Its IUPAC name is acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane.

Molecular Properties

Compound Nameacetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane
PubChem CID177055215
Molecular FormulaC34H57N5O4
Molecular Weight599.86 g/mol
Exact Mass599.44
IUPAC Nameacetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane
SMILESC/C=C(\C=C/N(C=O)C1C=CC=CC1)C(=O)NCC1=C/C(=N\CC)NC(C)N1.C1CCCCC1.CC=O.CCCCOC
InChIInChI=1S/C21H29N5O2.C6H12.C5H12O.C2H4O/c1-4-17(11-12-26(15-27)19-9-7-6-8-10-19)21(28)23-14-18-13-20(22-5-2)25-16(3)24-18;1-2-4-6-5-3-1;1-3-4-5-6-2;1-2-3/h4,6-9,11-13,15-16,19,24H,5,10,14H2,1-3H3,(H,22,25)(H,23,28);1-6H2;3-5H2,1-2H3;2H,1H3/b12-11-,17-4+;;;
InChIKeySGIOTBHYNNYXLA-JZICKSILSA-N
XLogP5.73
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane?
The IUPAC name of acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane (CID 177055215) is acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane.
What is the SMILES notation for acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane?
The canonical SMILES for acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane is C/C=C(\C=C/N(C=O)C1C=CC=CC1)C(=O)NCC1=C/C(=N\CC)NC(C)N1.C1CCCCC1.CC=O.CCCCOC.
What is the InChIKey of acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane?
The InChIKey is SGIOTBHYNNYXLA-JZICKSILSA-N. The full InChI is InChI=1S/C21H29N5O2.C6H12.C5H12O.C2H4O/c1-4-17(11-12-26(15-27)19-9-7-6-8-10-19)21(28)23-14-18-13-20(22-5-2)25-16(3)24-18;1-2-4-6-5-3-1;1-3-4-5-6-2;1-2-3/h4,6-9,11-13,15-16,19,24H,5,10,14H2,1-3H3,(H,22,25)(H,23,28);1-6H2;3-5H2,1-2H3;2H,1H3/b12-11-,17-4+;;;.
What are the key properties of acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane?
acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane has a molecular weight of 599.86 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(E)-2-[(Z)-2-[cyclohexa-2,4-dien-1-yl(formyl)amino]ethenyl]-N-[(6-ethylimino-2-methyl-2,3-dihydro-1H-pyrimidin-4-yl)methyl]but-2-enamide;cyclohexane;1-methoxybutane is sourced from PubChem (CID 177055215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).