3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one

C17H16N4O3 — CID 135439911

IUPAC3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1
InChIInChI=1S/C17H16N4O3/c1-11-3-8-15-20-16(14(9-18-23)17(22)21(15)10-11)19-12-4-6-13(24-2)7-5-12/h3-10,19,23H,1-2H3/b18-9+
InChIKeyNAMNIWFRIPQVAO-GIJQJNRQSA-N
MW324.34 g/mol
LogP2.56
Rot. Bonds4

About 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one

3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 135439911) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID135439911
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1
InChIInChI=1S/C17H16N4O3/c1-11-3-8-15-20-16(14(9-18-23)17(22)21(15)10-11)19-12-4-6-13(24-2)7-5-12/h3-10,19,23H,1-2H3/b18-9+
InChIKeyNAMNIWFRIPQVAO-GIJQJNRQSA-N
XLogP2.56
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-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 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 135439911) is 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1.
What is the InChIKey of 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NAMNIWFRIPQVAO-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-3-8-15-20-16(14(9-18-23)17(22)21(15)10-11)19-12-4-6-13(24-2)7-5-12/h3-10,19,23H,1-2H3/b18-9+.
What are the key properties of 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one?
3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 324.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hydroxyiminomethyl]-2-(4-methoxyanilino)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135439911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).