4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine

C16H30N3O3PS2 — CID 88699431

IUPAC4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OCC)nc(N(CC)CC)n1
InChIInChI=1S/C16H30N3O3PS2/c1-6-11-25-23(24,21-10-5)22-13-14-12-15(20-9-4)18-16(17-14)19(7-2)8-3/h12H,6-11,13H2,1-5H3/t23-/m0/s1
InChIKeyNFIRHAKDODTIDR-QHCPKHFHSA-N
MW407.54 g/mol
LogP4.64
Rot. Bonds13

About 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine

4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine (PubChem CID 88699431) has the molecular formula C16H30N3O3PS2 and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine
PubChem CID88699431
Molecular FormulaC16H30N3O3PS2
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine
SMILESCCCS[P@@](=S)(OCC)OCc1cc(OCC)nc(N(CC)CC)n1
InChIInChI=1S/C16H30N3O3PS2/c1-6-11-25-23(24,21-10-5)22-13-14-12-15(20-9-4)18-16(17-14)19(7-2)8-3/h12H,6-11,13H2,1-5H3/t23-/m0/s1
InChIKeyNFIRHAKDODTIDR-QHCPKHFHSA-N
XLogP4.64
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine 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-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine?
The IUPAC name of 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine (CID 88699431) is 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine is CCCS[P@@](=S)(OCC)OCc1cc(OCC)nc(N(CC)CC)n1.
What is the InChIKey of 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine?
The InChIKey is NFIRHAKDODTIDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C16H30N3O3PS2/c1-6-11-25-23(24,21-10-5)22-13-14-12-15(20-9-4)18-16(17-14)19(7-2)8-3/h12H,6-11,13H2,1-5H3/t23-/m0/s1.
What are the key properties of 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine?
4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine has a molecular weight of 407.54 g/mol, XLogP of 4.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[[ethoxy(propylsulfanyl)phosphinothioyl]oxymethyl]-N,N-diethylpyrimidin-2-amine is sourced from PubChem (CID 88699431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).