2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine

C16H29N2O3PS2 — CID 23324613

IUPAC2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
SMILESCCCSP(=O)(OCC)SCc1cc(OCC)nc(C(C)(C)C)n1
InChIInChI=1S/C16H29N2O3PS2/c1-7-10-23-22(19,21-9-3)24-12-13-11-14(20-8-2)18-15(17-13)16(4,5)6/h11H,7-10,12H2,1-6H3
InChIKeyXLMHSWASSCSBIF-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.69
Rot. Bonds10

About 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine

2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine (PubChem CID 23324613) has the molecular formula C16H29N2O3PS2 and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
PubChem CID23324613
Molecular FormulaC16H29N2O3PS2
Molecular Weight392.53 g/mol
Exact Mass392.14
IUPAC Name2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
SMILESCCCSP(=O)(OCC)SCc1cc(OCC)nc(C(C)(C)C)n1
InChIInChI=1S/C16H29N2O3PS2/c1-7-10-23-22(19,21-9-3)24-12-13-11-14(20-8-2)18-15(17-13)16(4,5)6/h11H,7-10,12H2,1-6H3
InChIKeyXLMHSWASSCSBIF-UHFFFAOYSA-N
XLogP5.69
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.69
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-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine (CID 23324613) is 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine is CCCSP(=O)(OCC)SCc1cc(OCC)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
The InChIKey is XLMHSWASSCSBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2O3PS2/c1-7-10-23-22(19,21-9-3)24-12-13-11-14(20-8-2)18-15(17-13)16(4,5)6/h11H,7-10,12H2,1-6H3.
What are the key properties of 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine?
2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine has a molecular weight of 392.53 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine is sourced from PubChem (CID 23324613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).