ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C14H34N2O7P2S2 — CID 173416409

IUPACethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC.CCC.CCOc1cc(C)nc(CC)n1.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C9H14N2O.C3H8.C2H6.2H3O3PS/c1-4-8-10-7(3)6-9(11-8)12-5-2;1-3-2;1-2;2*1-4(2,3)5/h6H,4-5H2,1-3H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5)
InChIKeyQBSLVFPPLYQULF-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.56
Rot. Bonds3

About ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 173416409) has the molecular formula C14H34N2O7P2S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Nameethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID173416409
Molecular FormulaC14H34N2O7P2S2
Molecular Weight468.52 g/mol
Exact Mass468.13
IUPAC Nameethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC.CCC.CCOc1cc(C)nc(CC)n1.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C9H14N2O.C3H8.C2H6.2H3O3PS/c1-4-8-10-7(3)6-9(11-8)12-5-2;1-3-2;1-2;2*1-4(2,3)5/h6H,4-5H2,1-3H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5)
InChIKeyQBSLVFPPLYQULF-UHFFFAOYSA-N
XLogP2.56
TPSA156.39 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-methyl-6-propoxypyrimidine
CID 176993458
(4-ethoxy-6-methylpyrimidin-2-yl)methylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
CID 13091095
ethane;4-methoxy-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173416669
2-ethyl-4,6-dimethylpyrimidine
CID 23533396
6-ethoxy-2-ethylpyrimidine-4-carboxylic acid
CID 83879725
N,N-diethyl-4,6-dimethylpyrimidin-2-amine;ethane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173412353
(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 56631554
2-(6-ethoxy-2-ethylpyrimidin-4-yl)propan-1-amine
CID 83884584
2,4-diethyl-6-methylpyrimidine
CID 45080276
4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
CID 86816156
3-amino-2-(4-ethoxy-6-methylpyrimidin-2-yl)propan-1-ol
CID 112635479
ethyl 2-(4-ethoxy-6-methylpyrimidin-2-yl)sulfanylacetate
CID 4283909

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 173416409) is ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is CC.CCC.CCOc1cc(C)nc(CC)n1.OP(O)(O)=S.OP(O)(O)=S.
What is the InChIKey of ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is QBSLVFPPLYQULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.C3H8.C2H6.2H3O3PS/c1-4-8-10-7(3)6-9(11-8)12-5-2;1-3-2;1-2;2*1-4(2,3)5/h6H,4-5H2,1-3H3;3H2,1-2H3;1-2H3;2*(H3,1,2,3,5).
What are the key properties of ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 468.52 g/mol, XLogP of 2.56, 3 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethoxy-2-ethyl-6-methylpyrimidine;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 173416409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).