diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane

C12H21N2O3PS — CID 12873622

IUPACdiethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)Oc1nc(C(C)C)ncc1C
InChIInChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-12-10(5)8-13-11(14-12)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyIKESMDKAKCLZSF-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.58
Rot. Bonds7

About diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane

diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane (PubChem CID 12873622) has the molecular formula C12H21N2O3PS and a molecular weight of 304.35 g/mol. Its IUPAC name is diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namediethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
PubChem CID12873622
Molecular FormulaC12H21N2O3PS
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC Namediethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)Oc1nc(C(C)C)ncc1C
InChIInChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-12-10(5)8-13-11(14-12)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyIKESMDKAKCLZSF-UHFFFAOYSA-N
XLogP3.58
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-2-methyl-5-phosphomethylpyrimidine
CID 216
(4-Amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate
CID 217
4-Amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-)
CID 25244846
4-Amino-2-methyl-5-(diphosphooxymethyl)pyrimidine
CID 25245586
[2-(Propan-2-yl)pyrimidin-5-yl]methanol
CID 24903621
4-dimethoxyphosphinothioyloxy-N,N-diethyl-5-methylpyrimidin-2-amine
CID 12873566
CID 129247161
CID 129247161
4-Amino-5-hydroxymethyl-2-methylpyrimidine pyrophosphate
CID 16126786
(4-Amino-2-methylpyrimidin-5-yl)methyl hydrogen phosphate
CID 24971456
(2-Methoxy-5-methylpyrimidin-4-yl) hypofluorite
CID 145026058
[2-Methyl-4-(methylamino)pyrimidin-5-yl]methyl dihydrogen phosphate
CID 9991572
CID 10036206
CID 10036206

Frequently Asked Questions

What is the IUPAC name of diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane (CID 12873622) is diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)Oc1nc(C(C)C)ncc1C.
What is the InChIKey of diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane?
The InChIKey is IKESMDKAKCLZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-12-10(5)8-13-11(14-12)9(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane?
diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane has a molecular weight of 304.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(5-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 12873622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).