[diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid

C12H23N2O3PS — CID 91581769

IUPAC[diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid
SMILESCCS(CC)(c1cc(C)nc(C(C)C)n1)P(=O)(O)O
InChIInChI=1S/C12H23N2O3PS/c1-6-19(7-2,18(15,16)17)11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3,(H2,15,16,17)
InChIKeyUWDDJJOYFJCULW-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.20
Rot. Bonds5

About [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid

[diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid (PubChem CID 91581769) has the molecular formula C12H23N2O3PS and a molecular weight of 306.37 g/mol. Its IUPAC name is [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid.

Molecular Properties

Compound Name[diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid
PubChem CID91581769
Molecular FormulaC12H23N2O3PS
Molecular Weight306.37 g/mol
Exact Mass306.12
IUPAC Name[diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid
SMILESCCS(CC)(c1cc(C)nc(C(C)C)n1)P(=O)(O)O
InChIInChI=1S/C12H23N2O3PS/c1-6-19(7-2,18(15,16)17)11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3,(H2,15,16,17)
InChIKeyUWDDJJOYFJCULW-UHFFFAOYSA-N
XLogP3.20
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid 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 [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid?
The IUPAC name of [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid (CID 91581769) is [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid.
What is the SMILES notation for [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid?
The canonical SMILES for [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid is CCS(CC)(c1cc(C)nc(C(C)C)n1)P(=O)(O)O.
What is the InChIKey of [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid?
The InChIKey is UWDDJJOYFJCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O3PS/c1-6-19(7-2,18(15,16)17)11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3,(H2,15,16,17).
What are the key properties of [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid?
[diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid has a molecular weight of 306.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-λ4-sulfanyl]phosphonic acid is sourced from PubChem (CID 91581769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).