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

C17H15N3O2S — CID 681403

IUPAC2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(SCc3ccccc3)c(C=NO)c(=O)n2c1
InChIInChI=1S/C17H15N3O2S/c1-12-7-8-15-19-16(23-11-13-5-3-2-4-6-13)14(9-18-22)17(21)20(15)10-12/h2-10,22H,11H2,1H3
InChIKeyQYBDDEJVQOIOOJ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.10
Rot. Bonds4

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

2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 681403) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID681403
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(SCc3ccccc3)c(C=NO)c(=O)n2c1
InChIInChI=1S/C17H15N3O2S/c1-12-7-8-15-19-16(23-11-13-5-3-2-4-6-13)14(9-18-22)17(21)20(15)10-12/h2-10,22H,11H2,1H3
InChIKeyQYBDDEJVQOIOOJ-UHFFFAOYSA-N
XLogP3.10
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 681403) is 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(SCc3ccccc3)c(C=NO)c(=O)n2c1.
What is the InChIKey of 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QYBDDEJVQOIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-7-8-15-19-16(23-11-13-5-3-2-4-6-13)14(9-18-22)17(21)20(15)10-12/h2-10,22H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 325.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 681403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).