(2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane

C12H21N2O2PS — CID 14369972

IUPAC(2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane
SMILESCCP(=S)(OC)Oc1cc(C)nc(C(C)(C)C)n1
InChIInChI=1S/C12H21N2O2PS/c1-7-17(18,15-6)16-10-8-9(2)13-11(14-10)12(3,4)5/h8H,7H2,1-6H3
InChIKeyNWFSXZNBEGUBFA-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.44
Rot. Bonds4

About (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane

(2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane (PubChem CID 14369972) has the molecular formula C12H21N2O2PS and a molecular weight of 288.35 g/mol. Its IUPAC name is (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane
PubChem CID14369972
Molecular FormulaC12H21N2O2PS
Molecular Weight288.35 g/mol
Exact Mass288.11
IUPAC Name(2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane
SMILESCCP(=S)(OC)Oc1cc(C)nc(C(C)(C)C)n1
InChIInChI=1S/C12H21N2O2PS/c1-7-17(18,15-6)16-10-8-9(2)13-11(14-10)12(3,4)5/h8H,7H2,1-6H3
InChIKeyNWFSXZNBEGUBFA-UHFFFAOYSA-N
XLogP3.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane (CID 14369972) is (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane is CCP(=S)(OC)Oc1cc(C)nc(C(C)(C)C)n1.
What is the InChIKey of (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is NWFSXZNBEGUBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2PS/c1-7-17(18,15-6)16-10-8-9(2)13-11(14-10)12(3,4)5/h8H,7H2,1-6H3.
What are the key properties of (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane?
(2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 288.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-6-methylpyrimidin-4-yl)oxy-ethyl-methoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 14369972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).