diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid

C12H24N2O7P2S — CID 159593997

IUPACdiethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=P(O)(O)O
InChIInChI=1S/C12H21N2O3PS.H3O4P/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;1-5(2,3)4/h8-9H,6-7H2,1-5H3;(H3,1,2,3,4)
InChIKeyMKPFJJYFQUMOKS-UHFFFAOYSA-N
MW402.35 g/mol
LogP2.66
Rot. Bonds7

About diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid

diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid (PubChem CID 159593997) has the molecular formula C12H24N2O7P2S and a molecular weight of 402.35 g/mol. Its IUPAC name is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid.

Molecular Properties

Compound Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid
PubChem CID159593997
Molecular FormulaC12H24N2O7P2S
Molecular Weight402.35 g/mol
Exact Mass402.08
IUPAC Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=P(O)(O)O
InChIInChI=1S/C12H21N2O3PS.H3O4P/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;1-5(2,3)4/h8-9H,6-7H2,1-5H3;(H3,1,2,3,4)
InChIKeyMKPFJJYFQUMOKS-UHFFFAOYSA-N
XLogP2.66
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid?
The IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid (CID 159593997) is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid.
What is the SMILES notation for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid?
The canonical SMILES for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid is CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=P(O)(O)O.
What is the InChIKey of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid?
The InChIKey is MKPFJJYFQUMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3PS.H3O4P/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;1-5(2,3)4/h8-9H,6-7H2,1-5H3;(H3,1,2,3,4).
What are the key properties of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid?
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid has a molecular weight of 402.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid is sourced from PubChem (CID 159593997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).