5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane

C16H21N3 — CID 143805171

IUPAC5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane
SMILESC=C/C=C(\C=C)Nc1ncnc(C=C)c1C=C.CC
InChIInChI=1S/C14H15N3.C2H6/c1-5-9-11(6-2)17-14-12(7-3)13(8-4)15-10-16-14;1-2/h5-10H,1-4H2,(H,15,16,17);1-2H3/b11-9+;
InChIKeyXGDMYKXBOFNERG-LBEJWNQZSA-N
MW255.36 g/mol
LogP4.46
Rot. Bonds6

About 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane

5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane (PubChem CID 143805171) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane
PubChem CID143805171
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane
SMILESC=C/C=C(\C=C)Nc1ncnc(C=C)c1C=C.CC
InChIInChI=1S/C14H15N3.C2H6/c1-5-9-11(6-2)17-14-12(7-3)13(8-4)15-10-16-14;1-2/h5-10H,1-4H2,(H,15,16,17);1-2H3/b11-9+;
InChIKeyXGDMYKXBOFNERG-LBEJWNQZSA-N
XLogP4.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
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 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane?
The IUPAC name of 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane (CID 143805171) is 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane.
What is the SMILES notation for 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane?
The canonical SMILES for 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane is C=C/C=C(\C=C)Nc1ncnc(C=C)c1C=C.CC.
What is the InChIKey of 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane?
The InChIKey is XGDMYKXBOFNERG-LBEJWNQZSA-N. The full InChI is InChI=1S/C14H15N3.C2H6/c1-5-9-11(6-2)17-14-12(7-3)13(8-4)15-10-16-14;1-2/h5-10H,1-4H2,(H,15,16,17);1-2H3/b11-9+;.
What are the key properties of 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane?
5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane has a molecular weight of 255.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-4-amine;ethane is sourced from PubChem (CID 143805171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).