4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine

C15H27N2O4PS2 — CID 23324624

IUPAC4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine
SMILESCCOc1cc(CSP(=O)(OCC)SC(C)CC)nc(OCC)n1
InChIInChI=1S/C15H27N2O4PS2/c1-6-12(5)24-22(18,21-9-4)23-11-13-10-14(19-7-2)17-15(16-13)20-8-3/h10,12H,6-9,11H2,1-5H3
InChIKeyDQGVCGWCUWHSFQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.18
Rot. Bonds12

About 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine

4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine (PubChem CID 23324624) has the molecular formula C15H27N2O4PS2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine.

Molecular Properties

Compound Name4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine
PubChem CID23324624
Molecular FormulaC15H27N2O4PS2
Molecular Weight394.50 g/mol
Exact Mass394.11
IUPAC Name4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine
SMILESCCOc1cc(CSP(=O)(OCC)SC(C)CC)nc(OCC)n1
InChIInChI=1S/C15H27N2O4PS2/c1-6-12(5)24-22(18,21-9-4)23-11-13-10-14(19-7-2)17-15(16-13)20-8-3/h10,12H,6-9,11H2,1-5H3
InChIKeyDQGVCGWCUWHSFQ-UHFFFAOYSA-N
XLogP5.18
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine?
The IUPAC name of 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine (CID 23324624) is 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine.
What is the SMILES notation for 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine?
The canonical SMILES for 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine is CCOc1cc(CSP(=O)(OCC)SC(C)CC)nc(OCC)n1.
What is the InChIKey of 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine?
The InChIKey is DQGVCGWCUWHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O4PS2/c1-6-12(5)24-22(18,21-9-4)23-11-13-10-14(19-7-2)17-15(16-13)20-8-3/h10,12H,6-9,11H2,1-5H3.
What are the key properties of 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine?
4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine has a molecular weight of 394.50 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-ylsulfanyl(ethoxy)phosphoryl]sulfanylmethyl]-2,6-diethoxypyrimidine is sourced from PubChem (CID 23324624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).