4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane

C18H24ClN2O5PS — CID 88802425

IUPAC4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=C1C=CC(Cl)=CC1=O
InChIInChI=1S/C12H21N2O3PS.C6H3ClO2/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;7-4-1-2-5(8)6(9)3-4/h8-9H,6-7H2,1-5H3;1-3H
InChIKeyAXZQQPLWBCWGLZ-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.40
Rot. Bonds7

About 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane

4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane (PubChem CID 88802425) has the molecular formula C18H24ClN2O5PS and a molecular weight of 446.89 g/mol. Its IUPAC name is 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
PubChem CID88802425
Molecular FormulaC18H24ClN2O5PS
Molecular Weight446.89 g/mol
Exact Mass446.08
IUPAC Name4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=C1C=CC(Cl)=CC1=O
InChIInChI=1S/C12H21N2O3PS.C6H3ClO2/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;7-4-1-2-5(8)6(9)3-4/h8-9H,6-7H2,1-5H3;1-3H
InChIKeyAXZQQPLWBCWGLZ-UHFFFAOYSA-N
XLogP4.40
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane (CID 88802425) is 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.O=C1C=CC(Cl)=CC1=O.
What is the InChIKey of 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
The InChIKey is AXZQQPLWBCWGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3PS.C6H3ClO2/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;7-4-1-2-5(8)6(9)3-4/h8-9H,6-7H2,1-5H3;1-3H.
What are the key properties of 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane?
4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane has a molecular weight of 446.89 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88802425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).