dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane

C11H15N2O3PS2 — CID 161222283

IUPACdihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESC#CCOc1cc(CSP(O)(O)=S)nc(C(C)C)n1
InChIInChI=1S/C11H15N2O3PS2/c1-4-5-16-10-6-9(7-19-17(14,15)18)12-11(13-10)8(2)3/h1,6,8H,5,7H2,2-3H3,(H2,14,15,18)
InChIKeyUXRDUMYLCRHSMP-UHFFFAOYSA-N
MW318.36 g/mol
LogP2.05
Rot. Bonds6

About dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane

dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane (PubChem CID 161222283) has the molecular formula C11H15N2O3PS2 and a molecular weight of 318.36 g/mol. Its IUPAC name is dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
PubChem CID161222283
Molecular FormulaC11H15N2O3PS2
Molecular Weight318.36 g/mol
Exact Mass318.03
IUPAC Namedihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESC#CCOc1cc(CSP(O)(O)=S)nc(C(C)C)n1
InChIInChI=1S/C11H15N2O3PS2/c1-4-5-16-10-6-9(7-19-17(14,15)18)12-11(13-10)8(2)3/h1,6,8H,5,7H2,2-3H3,(H2,14,15,18)
InChIKeyUXRDUMYLCRHSMP-UHFFFAOYSA-N
XLogP2.05
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)hydrazine
CID 80968837
(6-ethoxy-2-methylpyrimidin-4-yl)methylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 56631554
2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile
CID 95923462
ethoxy-[(2-propan-2-yl-6-propan-2-yloxypyrimidin-4-yl)methoxy]-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 88699391
(6-methoxy-2-propan-2-ylpyrimidin-4-yl)methanamine
CID 83851901
2-propan-2-yl-5-prop-2-ynoxypyrazine
CID 58448848
4-methyl-2-methylsulfanyl-6-prop-2-ynoxypyrimidine
CID 155977784
2-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)acetaldehyde
CID 83878785
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid
CID 159593997
(2,6-diethoxypyrimidin-4-yl)methylsulfanyl-ethoxy-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 57162728
3-(6-methoxy-2-propan-2-ylpyrimidin-4-yl)propan-1-amine
CID 83884578
N,2-dipropyl-6-prop-2-ynoxypyrimidin-4-amine
CID 80949834

Frequently Asked Questions

What is the IUPAC name of dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The IUPAC name of dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane (CID 161222283) is dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane is C#CCOc1cc(CSP(O)(O)=S)nc(C(C)C)n1.
What is the InChIKey of dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The InChIKey is UXRDUMYLCRHSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O3PS2/c1-4-5-16-10-6-9(7-19-17(14,15)18)12-11(13-10)8(2)3/h1,6,8H,5,7H2,2-3H3,(H2,14,15,18).
What are the key properties of dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane has a molecular weight of 318.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 161222283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).