5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine

C13H11IN2O — CID 77124768

IUPAC5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine
SMILESIc1cncnc1OCC=Cc1ccccc1
InChIInChI=1S/C13H11IN2O/c14-12-9-15-10-16-13(12)17-8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2
InChIKeyVMTXKBBLEATGNL-UHFFFAOYSA-N
MW338.15 g/mol
LogP3.17
Rot. Bonds4

About 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine

5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine (PubChem CID 77124768) has the molecular formula C13H11IN2O and a molecular weight of 338.15 g/mol. Its IUPAC name is 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine.

Molecular Properties

Compound Name5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine
PubChem CID77124768
Molecular FormulaC13H11IN2O
Molecular Weight338.15 g/mol
Exact Mass337.99
IUPAC Name5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine
SMILESIc1cncnc1OCC=Cc1ccccc1
InChIInChI=1S/C13H11IN2O/c14-12-9-15-10-16-13(12)17-8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2
InChIKeyVMTXKBBLEATGNL-UHFFFAOYSA-N
XLogP3.17
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-2-[(E)-3-phenylprop-2-enoxy]benzene
CID 11198459
5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
CID 80867240
5-chloro-3-fluoro-2-(3-phenylprop-2-enoxy)pyridine
CID 79728422
5-methyl-6-[(E)-3-phenylprop-2-enoxy]pyridine-3-carbaldehyde
CID 80631745
4-[(2-fluorophenyl)methoxy]-5-iodopyrimidine
CID 66321208
2-[(E)-3-phenylprop-2-enoxy]phenol
CID 12554327
potassium trifluoro-[4-(3-phenylprop-2-enoxy)phenyl]boranuide
CID 77016979
trifluoro-[2-(3-phenylprop-2-enoxy)phenyl]boranuide
CID 77016973
[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid
CID 77022530
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
[(E)-3-phenylprop-2-enyl] nitrite
CID 13161442
5-chloro-N-ethyl-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
CID 80865115

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine?
The IUPAC name of 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine (CID 77124768) is 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine.
What is the SMILES notation for 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine?
The canonical SMILES for 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine is Ic1cncnc1OCC=Cc1ccccc1.
What is the InChIKey of 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine?
The InChIKey is VMTXKBBLEATGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O/c14-12-9-15-10-16-13(12)17-8-4-7-11-5-2-1-3-6-11/h1-7,9-10H,8H2.
What are the key properties of 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine?
5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine has a molecular weight of 338.15 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-phenylprop-2-enoxy)pyrimidine is sourced from PubChem (CID 77124768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).