4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde

C9H10ClN3O3S — CID 66335141

IUPAC4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H10ClN3O3S/c10-8-7(5-14)9(12-6-11-8)13-1-3-17(15,16)4-2-13/h5-6H,1-4H2
InChIKeyVQYNLFGDZUFHTE-UHFFFAOYSA-N
MW275.72 g/mol
LogP0.18
Rot. Bonds2

About 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde

4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde (PubChem CID 66335141) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde
PubChem CID66335141
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Name4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H10ClN3O3S/c10-8-7(5-14)9(12-6-11-8)13-1-3-17(15,16)4-2-13/h5-6H,1-4H2
InChIKeyVQYNLFGDZUFHTE-UHFFFAOYSA-N
XLogP0.18
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 50.18
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 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde (CID 66335141) is 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde?
The InChIKey is VQYNLFGDZUFHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c10-8-7(5-14)9(12-6-11-8)13-1-3-17(15,16)4-2-13/h5-6H,1-4H2.
What are the key properties of 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde?
4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde has a molecular weight of 275.72 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66335141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).