2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine

C12H21N2O3PS2 — CID 57234855

IUPAC2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
SMILESCCCSP(=O)(OCC)SCc1ccnc(OCC)n1
InChIInChI=1S/C12H21N2O3PS2/c1-4-9-19-18(15,17-6-3)20-10-11-7-8-13-12(14-11)16-5-2/h7-8H,4-6,9-10H2,1-3H3
InChIKeyBJHQZFYZVIAZMG-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.40
Rot. Bonds10

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

2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine (PubChem CID 57234855) has the molecular formula C12H21N2O3PS2 and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
PubChem CID57234855
Molecular FormulaC12H21N2O3PS2
Molecular Weight336.42 g/mol
Exact Mass336.07
IUPAC Name2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
SMILESCCCSP(=O)(OCC)SCc1ccnc(OCC)n1
InChIInChI=1S/C12H21N2O3PS2/c1-4-9-19-18(15,17-6-3)20-10-11-7-8-13-12(14-11)16-5-2/h7-8H,4-6,9-10H2,1-3H3
InChIKeyBJHQZFYZVIAZMG-UHFFFAOYSA-N
XLogP4.40
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.40
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]pyrimidine?
The IUPAC name of 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine (CID 57234855) is 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine.
What is the SMILES notation for 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The canonical SMILES for 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine is CCCSP(=O)(OCC)SCc1ccnc(OCC)n1.
What is the InChIKey of 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The InChIKey is BJHQZFYZVIAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3PS2/c1-4-9-19-18(15,17-6-3)20-10-11-7-8-13-12(14-11)16-5-2/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of 2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine has a molecular weight of 336.42 g/mol, XLogP of 4.40, 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]pyrimidine is sourced from PubChem (CID 57234855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).