9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde

C14H15N3O2S — CID 711723

IUPAC9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cccn2c(=O)c(C=O)c(N3CCSCC3)nc12
InChIInChI=1S/C14H15N3O2S/c1-10-3-2-4-17-12(10)15-13(11(9-18)14(17)19)16-5-7-20-8-6-16/h2-4,9H,5-8H2,1H3
InChIKeyVMBSDWQLZDNPDS-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.37
Rot. Bonds2

About 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde

9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 711723) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID711723
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESCc1cccn2c(=O)c(C=O)c(N3CCSCC3)nc12
InChIInChI=1S/C14H15N3O2S/c1-10-3-2-4-17-12(10)15-13(11(9-18)14(17)19)16-5-7-20-8-6-16/h2-4,9H,5-8H2,1H3
InChIKeyVMBSDWQLZDNPDS-UHFFFAOYSA-N
XLogP1.37
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 711723) is 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde is Cc1cccn2c(=O)c(C=O)c(N3CCSCC3)nc12.
What is the InChIKey of 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is VMBSDWQLZDNPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10-3-2-4-17-12(10)15-13(11(9-18)14(17)19)16-5-7-20-8-6-16/h2-4,9H,5-8H2,1H3.
What are the key properties of 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde?
9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 289.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-oxo-2-thiomorpholin-4-ylpyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 711723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).