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

C13H10ClN3O — CID 898028

IUPAC(E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1
InChIInChI=1S/C13H10ClN3O/c14-11-4-1-3-10(9-11)5-6-12(18)17-13-15-7-2-8-16-13/h1-9H,(H,15,16,17,18)/b6-5+
InChIKeyWXPMWHWNOBJOKR-AATRIKPKSA-N
MW259.70 g/mol
LogP2.78
Rot. Bonds3

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

(E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide (PubChem CID 898028) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide
PubChem CID898028
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name(E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1
InChIInChI=1S/C13H10ClN3O/c14-11-4-1-3-10(9-11)5-6-12(18)17-13-15-7-2-8-16-13/h1-9H,(H,15,16,17,18)/b6-5+
InChIKeyWXPMWHWNOBJOKR-AATRIKPKSA-N
XLogP2.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide (CID 898028) is (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The InChIKey is WXPMWHWNOBJOKR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-11-4-1-3-10(9-11)5-6-12(18)17-13-15-7-2-8-16-13/h1-9H,(H,15,16,17,18)/b6-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
(E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide has a molecular weight of 259.70 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 898028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).