2-(diethoxyphosphorylmethylsulfonyl)pyrimidine

C9H15N2O5PS — CID 11044597

IUPAC2-(diethoxyphosphorylmethylsulfonyl)pyrimidine
SMILESCCOP(=O)(CS(=O)(=O)c1ncccn1)OCC
InChIInChI=1S/C9H15N2O5PS/c1-3-15-17(12,16-4-2)8-18(13,14)9-10-6-5-7-11-9/h5-7H,3-4,8H2,1-2H3
InChIKeyJUFJFDYVOKLJLY-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.47
Rot. Bonds7

About 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine

2-(diethoxyphosphorylmethylsulfonyl)pyrimidine (PubChem CID 11044597) has the molecular formula C9H15N2O5PS and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethylsulfonyl)pyrimidine
PubChem CID11044597
Molecular FormulaC9H15N2O5PS
Molecular Weight294.27 g/mol
Exact Mass294.04
IUPAC Name2-(diethoxyphosphorylmethylsulfonyl)pyrimidine
SMILESCCOP(=O)(CS(=O)(=O)c1ncccn1)OCC
InChIInChI=1S/C9H15N2O5PS/c1-3-15-17(12,16-4-2)8-18(13,14)9-10-6-5-7-11-9/h5-7H,3-4,8H2,1-2H3
InChIKeyJUFJFDYVOKLJLY-UHFFFAOYSA-N
XLogP1.47
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine?
The IUPAC name of 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine (CID 11044597) is 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine.
What is the SMILES notation for 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine?
The canonical SMILES for 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine is CCOP(=O)(CS(=O)(=O)c1ncccn1)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine?
The InChIKey is JUFJFDYVOKLJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2O5PS/c1-3-15-17(12,16-4-2)8-18(13,14)9-10-6-5-7-11-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine?
2-(diethoxyphosphorylmethylsulfonyl)pyrimidine has a molecular weight of 294.27 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethylsulfonyl)pyrimidine is sourced from PubChem (CID 11044597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).