(E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide

C13H10IN3O — CID 101381697

IUPAC(E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1I)Nc1ncccn1
InChIInChI=1S/C13H10IN3O/c14-11-5-2-1-4-10(11)6-7-12(18)17-13-15-8-3-9-16-13/h1-9H,(H,15,16,17,18)/b7-6+
InChIKeyCIDSMDNGXYPJQK-VOTSOKGWSA-N
MW351.15 g/mol
LogP2.73
Rot. Bonds3

About (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide

(E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide (PubChem CID 101381697) has the molecular formula C13H10IN3O and a molecular weight of 351.15 g/mol. Its IUPAC name is (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide
PubChem CID101381697
Molecular FormulaC13H10IN3O
Molecular Weight351.15 g/mol
Exact Mass350.99
IUPAC Name(E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1I)Nc1ncccn1
InChIInChI=1S/C13H10IN3O/c14-11-5-2-1-4-10(11)6-7-12(18)17-13-15-8-3-9-16-13/h1-9H,(H,15,16,17,18)/b7-6+
InChIKeyCIDSMDNGXYPJQK-VOTSOKGWSA-N
XLogP2.73
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide (CID 101381697) is (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide is O=C(/C=C/c1ccccc1I)Nc1ncccn1.
What is the InChIKey of (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The InChIKey is CIDSMDNGXYPJQK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10IN3O/c14-11-5-2-1-4-10(11)6-7-12(18)17-13-15-8-3-9-16-13/h1-9H,(H,15,16,17,18)/b7-6+.
What are the key properties of (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide?
(E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide has a molecular weight of 351.15 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-iodophenyl)-N-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 101381697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).