1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one

C16H17ClN4O3 — CID 56666656

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-3-11(22)6-10-4-5-12(7-14(10)17)24-16-13(8-21-23-2)15(18)19-9-20-16/h4-5,7-9H,3,6H2,1-2H3,(H2,18,19,20)/b21-8+
InChIKeyHNKJECQKYXUJJG-ODCIPOBUSA-N
MW348.79 g/mol
LogP3.01
Rot. Bonds7

About 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one (PubChem CID 56666656) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one
PubChem CID56666656
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-3-11(22)6-10-4-5-12(7-14(10)17)24-16-13(8-21-23-2)15(18)19-9-20-16/h4-5,7-9H,3,6H2,1-2H3,(H2,18,19,20)/b21-8+
InChIKeyHNKJECQKYXUJJG-ODCIPOBUSA-N
XLogP3.01
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-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 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one (CID 56666656) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one is CCC(=O)Cc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one?
The InChIKey is HNKJECQKYXUJJG-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-3-11(22)6-10-4-5-12(7-14(10)17)24-16-13(8-21-23-2)15(18)19-9-20-16/h4-5,7-9H,3,6H2,1-2H3,(H2,18,19,20)/b21-8+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one has a molecular weight of 348.79 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]butan-2-one is sourced from PubChem (CID 56666656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).