ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine

C14H20N2 — CID 153344116

IUPACethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
SMILESC=C/C=C(\C=C)c1ccnc(CC)n1.CC
InChIInChI=1S/C12H14N2.C2H6/c1-4-7-10(5-2)11-8-9-13-12(6-3)14-11;1-2/h4-5,7-9H,1-2,6H2,3H3;1-2H3/b10-7+;
InChIKeyHIFGNKGOFLWHJY-HCUGZAAXSA-N
MW216.33 g/mol
LogP3.82
Rot. Bonds4

About ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine

ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine (PubChem CID 153344116) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine.

Molecular Properties

Compound Nameethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
PubChem CID153344116
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Nameethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
SMILESC=C/C=C(\C=C)c1ccnc(CC)n1.CC
InChIInChI=1S/C12H14N2.C2H6/c1-4-7-10(5-2)11-8-9-13-12(6-3)14-11;1-2/h4-5,7-9H,1-2,6H2,3H3;1-2H3/b10-7+;
InChIKeyHIFGNKGOFLWHJY-HCUGZAAXSA-N
XLogP3.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]pyridine
CID 177047395
4-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylpyrimidin-2-amine
CID 174359338
4-ethenyl-2-ethylpyrimidine
CID 67765134
ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine
CID 142353727
ethane;2-ethyl-4-propan-2-ylpyrimidine
CID 154681512
ethane;2-ethyl-4-propan-2-ylpyrimidine;sulfanol
CID 165133315
4-[(3E)-hexa-1,3-dien-3-yl]-2-(4-methylphenyl)pyrimidine
CID 144902542
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-propan-2-ylpyrimidine
CID 139505739
(NE)-N-[(2-ethylpyrimidin-4-yl)methylidene]hydroxylamine
CID 136952913
3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole
CID 142874445
3-ethyl-5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]furo[3,2-b]pyridine
CID 144953340
4-[(E)-but-1-enyl]-2-ethylpyrimidine
CID 59117217

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine?
The IUPAC name of ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine (CID 153344116) is ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine.
What is the SMILES notation for ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine?
The canonical SMILES for ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine is C=C/C=C(\C=C)c1ccnc(CC)n1.CC.
What is the InChIKey of ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine?
The InChIKey is HIFGNKGOFLWHJY-HCUGZAAXSA-N. The full InChI is InChI=1S/C12H14N2.C2H6/c1-4-7-10(5-2)11-8-9-13-12(6-3)14-11;1-2/h4-5,7-9H,1-2,6H2,3H3;1-2H3/b10-7+;.
What are the key properties of ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine?
ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine has a molecular weight of 216.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine is sourced from PubChem (CID 153344116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).