4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine

C13H12N2O — CID 155101991

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine
SMILESC=C/C=C(\C=C/C)c1ncnc2ccoc12
InChIInChI=1S/C13H12N2O/c1-3-5-10(6-4-2)12-13-11(7-8-16-13)14-9-15-12/h3-9H,1H2,2H3/b6-4-,10-5+
InChIKeyIPYWUWKOPCIZRI-KNVSICBPSA-N
MW212.25 g/mol
LogP3.37
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine (PubChem CID 155101991) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine
PubChem CID155101991
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine
SMILESC=C/C=C(\C=C/C)c1ncnc2ccoc12
InChIInChI=1S/C13H12N2O/c1-3-5-10(6-4-2)12-13-11(7-8-16-13)14-9-15-12/h3-9H,1H2,2H3/b6-4-,10-5+
InChIKeyIPYWUWKOPCIZRI-KNVSICBPSA-N
XLogP3.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.37
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

N-Phenyl[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 621402
2-Methyl-4-morpholino[1]benzofuro[3,2-d]pyrimidine
CID 656347
4-(4-Methyl-1-piperazinyl)benzofuro[3,2-d]pyrimidine
CID 2306318
6-Furan-2-yl-9-phenyl-9H-purin-2-ylamine
CID 44401937
4-(2-furyl)-2-(1H-pyrrol-1-yl)pyrimidine
CID 1481666
1-[4-(2-furyl)-2-pyrimidinyl]-1H-pyrrole-2-carbaldehyde
CID 1481670
4-(2-Furyl)-2-(4-pyridinyl)pyrimidine
CID 1485448
N-(4-methylphenyl)-4-benzofuro[3,2-d]pyrimidinamine
CID 1398093
N-(4-Methoxyphenyl)benzofuro[3,2-d]pyrimidin-4-amine
CID 1399583
2-Methyl-6-phenyl-4-piperidin-1-yl-furo[3,2-d]pyrimidine
CID 10613667
4-(furan-2-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 14347092
N-(furan-2-ylmethyl)[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 659066

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine (CID 155101991) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine is C=C/C=C(\C=C/C)c1ncnc2ccoc12.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine?
The InChIKey is IPYWUWKOPCIZRI-KNVSICBPSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-5-10(6-4-2)12-13-11(7-8-16-13)14-9-15-12/h3-9H,1H2,2H3/b6-4-,10-5+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine has a molecular weight of 212.25 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[3,2-d]pyrimidine is sourced from PubChem (CID 155101991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).