2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine

C10H17N2O5PS — CID 10946756

IUPAC2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine
SMILESCCOP(=O)(OCC)C(C)S(=O)(=O)c1ncccn1
InChIInChI=1S/C10H17N2O5PS/c1-4-16-18(13,17-5-2)9(3)19(14,15)10-11-7-6-8-12-10/h6-9H,4-5H2,1-3H3
InChIKeyOUKLZXCOSHXMFL-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.86
Rot. Bonds7

About 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine

2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine (PubChem CID 10946756) has the molecular formula C10H17N2O5PS and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine.

Molecular Properties

Compound Name2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine
PubChem CID10946756
Molecular FormulaC10H17N2O5PS
Molecular Weight308.30 g/mol
Exact Mass308.06
IUPAC Name2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine
SMILESCCOP(=O)(OCC)C(C)S(=O)(=O)c1ncccn1
InChIInChI=1S/C10H17N2O5PS/c1-4-16-18(13,17-5-2)9(3)19(14,15)10-11-7-6-8-12-10/h6-9H,4-5H2,1-3H3
InChIKeyOUKLZXCOSHXMFL-UHFFFAOYSA-N
XLogP1.86
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.86
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-(1-diethoxyphosphorylethylsulfonyl)pyrimidine?
The IUPAC name of 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine (CID 10946756) is 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine.
What is the SMILES notation for 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine?
The canonical SMILES for 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine is CCOP(=O)(OCC)C(C)S(=O)(=O)c1ncccn1.
What is the InChIKey of 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine?
The InChIKey is OUKLZXCOSHXMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O5PS/c1-4-16-18(13,17-5-2)9(3)19(14,15)10-11-7-6-8-12-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine?
2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine has a molecular weight of 308.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphorylethylsulfonyl)pyrimidine is sourced from PubChem (CID 10946756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).