4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine

C20H14N2O — CID 118637558

IUPAC4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine
SMILESC=C/C=C\c1cc(-c2ccc3oc4ccccc4c3c2)ncn1
InChIInChI=1S/C20H14N2O/c1-2-3-6-15-12-18(22-13-21-15)14-9-10-20-17(11-14)16-7-4-5-8-19(16)23-20/h2-13H,1H2/b6-3-
InChIKeyKRJQUQWRVGNBHO-UTCJRWHESA-N
MW298.35 g/mol
LogP5.24
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine

4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine (PubChem CID 118637558) has the molecular formula C20H14N2O and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine
PubChem CID118637558
Molecular FormulaC20H14N2O
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine
SMILESC=C/C=C\c1cc(-c2ccc3oc4ccccc4c3c2)ncn1
InChIInChI=1S/C20H14N2O/c1-2-3-6-15-12-18(22-13-21-15)14-9-10-20-17(11-14)16-7-4-5-8-19(16)23-20/h2-13H,1H2/b6-3-
InChIKeyKRJQUQWRVGNBHO-UTCJRWHESA-N
XLogP5.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-di(dibenzofuran-2-yl)pyrimidine
CID 121340967
4-dibenzofuran-3-yl-6-(3,5-diphenylphenyl)pyrimidine
CID 155079111
2,4-di(dibenzofuran-2-yl)-6-dibenzofuran-3-ylpyrimidine
CID 138736794
5-bromo-2-dibenzofuran-2-yl-4-phenylpyridine
CID 121367236
2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
CID 146254749
5-dibenzofuran-2-yl-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 90076974
2-[3-dibenzofuran-2-yl-5-[7-[3,5-di(dibenzofuran-2-yl)phenyl]triphenylen-2-yl]phenyl]dibenzofuran
CID 118490746
(6-dibenzofuran-2-yl-3-pyridinyl)-methyl-diphenylsilane
CID 140719613
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]dibenzofuran
CID 144925010
CID 90291993
CID 90291993
2-[2,6,10-tri(dibenzofuran-2-yl)anthracen-9-yl]dibenzofuran
CID 143933892
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine (CID 118637558) is 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine is C=C/C=C\c1cc(-c2ccc3oc4ccccc4c3c2)ncn1.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine?
The InChIKey is KRJQUQWRVGNBHO-UTCJRWHESA-N. The full InChI is InChI=1S/C20H14N2O/c1-2-3-6-15-12-18(22-13-21-15)14-9-10-20-17(11-14)16-7-4-5-8-19(16)23-20/h2-13H,1H2/b6-3-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine?
4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine has a molecular weight of 298.35 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-6-dibenzofuran-2-ylpyrimidine is sourced from PubChem (CID 118637558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).