2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine

C11H19N2O4PS2 — CID 70472771

IUPAC2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
SMILESCCOc1cc(CSP(=O)(OC)SC)nc(OCC)n1
InChIInChI=1S/C11H19N2O4PS2/c1-5-16-10-7-9(12-11(13-10)17-6-2)8-20-18(14,15-3)19-4/h7H,5-6,8H2,1-4H3
InChIKeyVCPAKBHSVMDLKH-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.62
Rot. Bonds9

About 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine

2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine (PubChem CID 70472771) has the molecular formula C11H19N2O4PS2 and a molecular weight of 338.39 g/mol. Its IUPAC name is 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
PubChem CID70472771
Molecular FormulaC11H19N2O4PS2
Molecular Weight338.39 g/mol
Exact Mass338.05
IUPAC Name2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
SMILESCCOc1cc(CSP(=O)(OC)SC)nc(OCC)n1
InChIInChI=1S/C11H19N2O4PS2/c1-5-16-10-7-9(12-11(13-10)17-6-2)8-20-18(14,15-3)19-4/h7H,5-6,8H2,1-4H3
InChIKeyVCPAKBHSVMDLKH-UHFFFAOYSA-N
XLogP3.62
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The IUPAC name of 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine (CID 70472771) is 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine.
What is the SMILES notation for 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The canonical SMILES for 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine is CCOc1cc(CSP(=O)(OC)SC)nc(OCC)n1.
What is the InChIKey of 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The InChIKey is VCPAKBHSVMDLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O4PS2/c1-5-16-10-7-9(12-11(13-10)17-6-2)8-20-18(14,15-3)19-4/h7H,5-6,8H2,1-4H3.
What are the key properties of 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine has a molecular weight of 338.39 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-6-[[methoxy(methylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine is sourced from PubChem (CID 70472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).