(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine

C19H20N2 — CID 126516227

IUPAC(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
SMILESC=c1nc(C)nc/c1=C/C=C(\C)C1=CC=C(CC)C=C=C1
InChIInChI=1S/C19H20N2/c1-5-17-7-6-8-18(12-10-17)14(2)9-11-19-13-20-16(4)21-15(19)3/h7-13H,3,5H2,1-2,4H3/b14-9+,19-11-
InChIKeyUSKLSNPHODGVIH-LQFMFNROSA-N
MW276.38 g/mol
LogP2.91
Rot. Bonds3

About (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine

(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine (PubChem CID 126516227) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine.

Molecular Properties

Compound Name(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
PubChem CID126516227
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine
SMILESC=c1nc(C)nc/c1=C/C=C(\C)C1=CC=C(CC)C=C=C1
InChIInChI=1S/C19H20N2/c1-5-17-7-6-8-18(12-10-17)14(2)9-11-19-13-20-16(4)21-15(19)3/h7-13H,3,5H2,1-2,4H3/b14-9+,19-11-
InChIKeyUSKLSNPHODGVIH-LQFMFNROSA-N
XLogP2.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine?
The IUPAC name of (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine (CID 126516227) is (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine.
What is the SMILES notation for (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine?
The canonical SMILES for (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine is C=c1nc(C)nc/c1=C/C=C(\C)C1=CC=C(CC)C=C=C1.
What is the InChIKey of (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine?
The InChIKey is USKLSNPHODGVIH-LQFMFNROSA-N. The full InChI is InChI=1S/C19H20N2/c1-5-17-7-6-8-18(12-10-17)14(2)9-11-19-13-20-16(4)21-15(19)3/h7-13H,3,5H2,1-2,4H3/b14-9+,19-11-.
What are the key properties of (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine?
(5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine has a molecular weight of 276.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-(4-ethylcyclohepta-1,3,5,6-tetraen-1-yl)but-2-enylidene]-2-methyl-4-methylidenepyrimidine is sourced from PubChem (CID 126516227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).