bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane

C39H69N6O10P3S3 — CID 88752677

IUPACbis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(Oc1cc(C)nc(C(C)C)n1)OC(C)(CC)OC
InChIInChI=1S/C15H27N2O4PS.2C12H21N2O3PS/c1-8-15(6,18-7)21-22(23,19-9-2)20-13-10-12(5)16-14(17-13)11(3)4;2*1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h10-11H,8-9H2,1-7H3;2*8-9H,6-7H2,1-5H3
InChIKeyLLUHQSFGKXLHBN-UHFFFAOYSA-N
MW971.14 g/mol
LogP11.51
Rot. Bonds23

About bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane

bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane (PubChem CID 88752677) has the molecular formula C39H69N6O10P3S3 and a molecular weight of 971.14 g/mol. Its IUPAC name is bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
PubChem CID88752677
Molecular FormulaC39H69N6O10P3S3
Molecular Weight971.14 g/mol
Exact Mass970.35
IUPAC Namebis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(Oc1cc(C)nc(C(C)C)n1)OC(C)(CC)OC
InChIInChI=1S/C15H27N2O4PS.2C12H21N2O3PS/c1-8-15(6,18-7)21-22(23,19-9-2)20-13-10-12(5)16-14(17-13)11(3)4;2*1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h10-11H,8-9H2,1-7H3;2*8-9H,6-7H2,1-5H3
InChIKeyLLUHQSFGKXLHBN-UHFFFAOYSA-N
XLogP11.51
TPSA169.64 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane (CID 88752677) is bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(Oc1cc(C)nc(C(C)C)n1)OC(C)(CC)OC.
What is the InChIKey of bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The InChIKey is LLUHQSFGKXLHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O4PS.2C12H21N2O3PS/c1-8-15(6,18-7)21-22(23,19-9-2)20-13-10-12(5)16-14(17-13)11(3)4;2*1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h10-11H,8-9H2,1-7H3;2*8-9H,6-7H2,1-5H3.
What are the key properties of bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane has a molecular weight of 971.14 g/mol, XLogP of 11.51, 23 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane);ethoxy-(2-methoxybutan-2-yloxy)-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88752677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).