(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one

C11H13Cl2N3O2 — CID 141415130

IUPAC(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one
SMILESCOCCC/C=C/C(=O)c1c(Cl)nc(N)nc1Cl
InChIInChI=1S/C11H13Cl2N3O2/c1-18-6-4-2-3-5-7(17)8-9(12)15-11(14)16-10(8)13/h3,5H,2,4,6H2,1H3,(H2,14,15,16)/b5-3+
InChIKeyUTFFEHYLZGSHAO-HWKANZROSA-N
MW290.15 g/mol
LogP2.53
Rot. Bonds6

About (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one

(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one (PubChem CID 141415130) has the molecular formula C11H13Cl2N3O2 and a molecular weight of 290.15 g/mol. Its IUPAC name is (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one
PubChem CID141415130
Molecular FormulaC11H13Cl2N3O2
Molecular Weight290.15 g/mol
Exact Mass289.04
IUPAC Name(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one
SMILESCOCCC/C=C/C(=O)c1c(Cl)nc(N)nc1Cl
InChIInChI=1S/C11H13Cl2N3O2/c1-18-6-4-2-3-5-7(17)8-9(12)15-11(14)16-10(8)13/h3,5H,2,4,6H2,1H3,(H2,14,15,16)/b5-3+
InChIKeyUTFFEHYLZGSHAO-HWKANZROSA-N
XLogP2.53
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one?
The IUPAC name of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one (CID 141415130) is (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one.
What is the SMILES notation for (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one?
The canonical SMILES for (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one is COCCC/C=C/C(=O)c1c(Cl)nc(N)nc1Cl.
What is the InChIKey of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one?
The InChIKey is UTFFEHYLZGSHAO-HWKANZROSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2/c1-18-6-4-2-3-5-7(17)8-9(12)15-11(14)16-10(8)13/h3,5H,2,4,6H2,1H3,(H2,14,15,16)/b5-3+.
What are the key properties of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one?
(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one has a molecular weight of 290.15 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-6-methoxyhex-2-en-1-one is sourced from PubChem (CID 141415130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).