diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate

C12H21N2O4P — CID 13754

IUPACdiethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate
SMILESCCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyVBLJFQYCTRKKKF-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.47
Rot. Bonds7

About diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate

diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate (PubChem CID 13754) has the molecular formula C12H21N2O4P and a molecular weight of 288.28 g/mol. Its IUPAC name is diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate.

Molecular Properties

Compound Namediethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate
PubChem CID13754
Molecular FormulaC12H21N2O4P
Molecular Weight288.28 g/mol
Exact Mass288.12
IUPAC Namediethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate
SMILESCCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyVBLJFQYCTRKKKF-UHFFFAOYSA-N
XLogP3.47
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate with MolForge

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

Launch Full Analysis

Related Compounds

Diazinon
CID 3017
Pirimiphos-Ethyl
CID 31957
Pirimiphos-methyl
CID 34526
Pyrimitate
CID 21289
O,O-Diethyl O-(2-(1-hydroxy-1-methylethyl)-6-methylpyrimidin-4-yl)phosphorothioate
CID 592775
Diazinon-diethyl-d10
CID 16213547
AI 3-22820
CID 22079
AI 3-22821
CID 135153
Desethyl pirimiphos-methyl
CID 6455414
Pirimiphos-ethyl O-analog
CID 181476
Ethyl 2-(ethylsulfanyl)-6-methylpyrimidin-4-yl ethylphosphonate
CID 117539
O-(2-(Fluoromethyl)-6-methyl-4-pyrimidinyl) O,O-dimethyl phosphorothioate
CID 120437

Frequently Asked Questions

What is the IUPAC name of diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate?
The IUPAC name of diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate (CID 13754) is diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate.
What is the SMILES notation for diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate?
The canonical SMILES for diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate is CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1.
What is the InChIKey of diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate?
The InChIKey is VBLJFQYCTRKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate?
diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate has a molecular weight of 288.28 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate is sourced from PubChem (CID 13754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).