diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane

C37H50Cl6N5O3PS — CID 88712999

IUPACdiethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C19H23N3.C12H21N2O3PS.C6H6Cl6/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4;1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;7-1-2(8)4(10)6(12)5(11)3(1)9/h6-13H,1-5H3;8-9H,6-7H2,1-5H3;1-6H/b20-12+,21-13+;;
InChIKeyXMDQRZNJAVXWQN-ZOTBWGAJSA-N
MW888.60 g/mol
LogP12.10
Rot. Bonds11

About diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane

diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane (PubChem CID 88712999) has the molecular formula C37H50Cl6N5O3PS and a molecular weight of 888.60 g/mol. Its IUPAC name is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane.

Molecular Properties

Compound Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane
PubChem CID88712999
Molecular FormulaC37H50Cl6N5O3PS
Molecular Weight888.60 g/mol
Exact Mass885.15
IUPAC Namediethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane
SMILESCCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChIInChI=1S/C19H23N3.C12H21N2O3PS.C6H6Cl6/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4;1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;7-1-2(8)4(10)6(12)5(11)3(1)9/h6-13H,1-5H3;8-9H,6-7H2,1-5H3;1-6H/b20-12+,21-13+;;
InChIKeyXMDQRZNJAVXWQN-ZOTBWGAJSA-N
XLogP12.10
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.60
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;phosphoric acid
CID 159593997
4-chlorocyclohexa-3,5-diene-1,2-dione;diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
CID 88802425
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
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87154510
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87637862
N-(cyclohexylmethyliminomethyl)-N'-(2,4-dimethylphenyl)-N-methylmethanimidamide
CID 21450514
diethoxy-(2-methoxy-6-methylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane
CID 165360241
N'-(4-chloro-2-methylphenyl)-N-[(4-chloro-2-methylphenyl)iminomethyl]-N-methylmethanimidamide
CID 71436952
N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)methyl]-N-methylmethanimidamide
CID 67763989
4-dimethoxyphosphinothioyloxy-N,N,6-trimethylpyrimidin-2-amine
CID 88708467
5-methyl-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
CID 61396308
6-(3,5-dimethylphenoxy)-N-ethyl-2-propan-2-ylpyrimidin-4-amine
CID 80966273

Frequently Asked Questions

What is the IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane?
The IUPAC name of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane (CID 88712999) is diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane.
What is the SMILES notation for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane?
The canonical SMILES for diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane is CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.
What is the InChIKey of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane?
The InChIKey is XMDQRZNJAVXWQN-ZOTBWGAJSA-N. The full InChI is InChI=1S/C19H23N3.C12H21N2O3PS.C6H6Cl6/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4;1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4;7-1-2(8)4(10)6(12)5(11)3(1)9/h6-13H,1-5H3;8-9H,6-7H2,1-5H3;1-6H/b20-12+,21-13+;;.
What are the key properties of diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane?
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-λ5-phosphane;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane has a molecular weight of 888.60 g/mol, XLogP of 12.10, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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;N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide;1,2,3,4,5,6-hexachlorocyclohexane is sourced from PubChem (CID 88712999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).