2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine

C13H23N2O3PS2 — CID 57231123

IUPAC2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine
SMILESCCCSP(=O)(OCC)SCc1cc(C)nc(OCC)n1
InChIInChI=1S/C13H23N2O3PS2/c1-5-8-20-19(16,18-7-3)21-10-12-9-11(4)14-13(15-12)17-6-2/h9H,5-8,10H2,1-4H3
InChIKeyIZDLWCQQZNKBJM-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.70
Rot. Bonds10

About 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine

2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine (PubChem CID 57231123) has the molecular formula C13H23N2O3PS2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine
PubChem CID57231123
Molecular FormulaC13H23N2O3PS2
Molecular Weight350.45 g/mol
Exact Mass350.09
IUPAC Name2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine
SMILESCCCSP(=O)(OCC)SCc1cc(C)nc(OCC)n1
InChIInChI=1S/C13H23N2O3PS2/c1-5-8-20-19(16,18-7-3)21-10-12-9-11(4)14-13(15-12)17-6-2/h9H,5-8,10H2,1-4H3
InChIKeyIZDLWCQQZNKBJM-UHFFFAOYSA-N
XLogP4.70
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.70
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-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine?
The IUPAC name of 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine (CID 57231123) is 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine.
What is the SMILES notation for 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine?
The canonical SMILES for 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine is CCCSP(=O)(OCC)SCc1cc(C)nc(OCC)n1.
What is the InChIKey of 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine?
The InChIKey is IZDLWCQQZNKBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O3PS2/c1-5-8-20-19(16,18-7-3)21-10-12-9-11(4)14-13(15-12)17-6-2/h9H,5-8,10H2,1-4H3.
What are the key properties of 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine?
2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine has a molecular weight of 350.45 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-6-methylpyrimidine is sourced from PubChem (CID 57231123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).