(5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane

C19H29N3O — CID 143686420

IUPAC(5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane
SMILESC=C/C=C(\C=C)c1nc(=C/C)/c(=C\C=C)c(=O)n1N.CC.CC
InChIInChI=1S/C15H17N3O.2C2H6/c1-5-9-11(7-3)14-17-13(8-4)12(10-6-2)15(19)18(14)16;2*1-2/h5-10H,1-3,16H2,4H3;2*1-2H3/b11-9+,12-10+,13-8+;;
InChIKeyCWYPGTIMGNXDMX-ZZCJYNPDSA-N
MW315.46 g/mol
LogP2.53
Rot. Bonds4

About (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane

(5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane (PubChem CID 143686420) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane.

Molecular Properties

Compound Name(5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane
PubChem CID143686420
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name(5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane
SMILESC=C/C=C(\C=C)c1nc(=C/C)/c(=C\C=C)c(=O)n1N.CC.CC
InChIInChI=1S/C15H17N3O.2C2H6/c1-5-9-11(7-3)14-17-13(8-4)12(10-6-2)15(19)18(14)16;2*1-2/h5-10H,1-3,16H2,4H3;2*1-2H3/b11-9+,12-10+,13-8+;;
InChIKeyCWYPGTIMGNXDMX-ZZCJYNPDSA-N
XLogP2.53
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
CID 145369496
(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole
CID 166995229
(4E,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrimidin-6-one
CID 142390852
(2E,3Z)-2-ethylidene-6-methyl-3-prop-2-enylidenepyridine
CID 143069018
1-N-[(5Z,6E)-3-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-2-methylpropane-1,2-diamine
CID 89231415
(E)-[(4E)-4-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1H-imidazol-5-ylidene]methanamine
CID 142874758
ethane;(2E,3Z)-2-ethylidene-3-prop-2-enylidenepyridine
CID 142972372
(2E,3Z,4Z,5E)-2,5-di(ethylidene)-3,4-bis(prop-2-enylidene)pyrrolidine
CID 144844231
ethane;ethyl 2-[(4E,5E)-1-(aminomethyl)-4-ethylidene-6-oxo-5-prop-2-enylidenepyridazin-3-yl]acetate
CID 143729941
ethane;(2E,3E)-2-ethylidene-3-prop-2-enylidene-1H-pyridin-4-one
CID 142823520
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one
CID 142363169
(3E,4Z)-1-amino-3,4-di(ethylidene)pyridin-2-one;ethane
CID 143818570

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane?
The IUPAC name of (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane (CID 143686420) is (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane.
What is the SMILES notation for (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane?
The canonical SMILES for (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane is C=C/C=C(\C=C)c1nc(=C/C)/c(=C\C=C)c(=O)n1N.CC.CC.
What is the InChIKey of (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane?
The InChIKey is CWYPGTIMGNXDMX-ZZCJYNPDSA-N. The full InChI is InChI=1S/C15H17N3O.2C2H6/c1-5-9-11(7-3)14-17-13(8-4)12(10-6-2)15(19)18(14)16;2*1-2/h5-10H,1-3,16H2,4H3;2*1-2H3/b11-9+,12-10+,13-8+;;.
What are the key properties of (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane?
(5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane has a molecular weight of 315.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-3-amino-6-ethylidene-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-prop-2-enylidenepyrimidin-4-one;ethane is sourced from PubChem (CID 143686420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).