2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene

C₁₅₅H₂₄₀N₁₅O₁₈P₁₁S₂ — CID 158470413

About 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene

2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene (PubChem CID 158470413) has the molecular formula C₁₅₅H₂₄₀N₁₅O₁₈P₁₁S₂ and a molecular weight of 3006.56 g/mol. Its IUPAC name is 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene
• PubChem CID: 158470413
• Molecular Formula: C₁₅₅H₂₄₀N₁₅O₁₈P₁₁S₂
• Molecular Weight: 3006.56 g/mol
• Exact Mass: 3004.49
• IUPAC Name: 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene
• SMILES: CC(C)c1cc(CC(=O)c2ccc(P(C)(C)=O)cc2)on1.CC(C)c1ccc(C(=O)CCCP(C)(C)=O)cc1.CC(C)c1ccc(C(=O)NCCP(C)(C)=O)cc1.CC(C)c1ccc(P(C)(C)=O)c2ccccc12.CC(C)c1ccc(S(=O)(=O)CCCP(C)(C)=O)cc1.CC(C)c1ccc2cc(P(C)(C)=O)ccc2c1.CC(C)c1cccn1CP(C)(C)=O.CC(C)c1cnc(N2CCN(CCP(C)(C)=O)CC2)nc1.CC(C)c1cnn(C2CCN(CP(C)(C)=O)CC2)c1.CC(C)c1csc(N2CCN(CCP(C)(C)=O)CC2)n1.CC(C)c1noc(-c2ccc(P(C)(C)=O)cc2)n1
• InChI: InChI=1S/C16H20NO3P.C15H27N4OP.C15H23O2P.2C15H19OP.C14H26N3OPS.C14H26N3OP.C14H22NO2P.C14H23O3PS.C13H17N2O2P.C10H18NOP/c1-11(2)15-9-13(20-17-15)10-16(18)12-5-7-14(8-6-12)21(3,4)19;1-13(2)14-11-16-15(17-12-14)19-7-5-18(6-8-19)9-10-21(3,4)20;1-12(2)13-7-9-14(10-8-13)15(16)6-5-11-18(3,4)17;1-11(2)12-5-6-14-10-15(17(3,4)16)8-7-13(14)9-12;1-11(2)12-9-10-15(17(3,4)16)14-8-6-5-7-13(12)14;1-12(2)13-11-20-14(15-13)17-7-5-16(6-8-17)9-10-19(3,4)18;1-12(2)13-9-15-17(10-13)14-5-7-16(8-6-14)11-19(3,4)18;1-11(2)12-5-7-13(8-6-12)14(16)15-9-10-18(3,4)17;1-12(2)13-6-8-14(9-7-13)19(16,17)11-5-10-18(3,4)15;1-9(2)12-14-13(17-15-12)10-5-7-11(8-6-10)18(3,4)16;1-9(2)10-6-5-7-11(10)8-13(3,4)12/h5-9,11H,10H2,1-4H3;11-13H,5-10H2,1-4H3;7-10,12H,5-6,11H2,1-4H3;2*5-11H,1-4H3;11-12H,5-10H2,1-4H3;9-10,12,14H,5-8,11H2,1-4H3;5-8,11H,9-10H2,1-4H3,(H,15,16);6-9,12H,5,10-11H2,1-4H3;5-9H,1-4H3;5-7,9H,8H2,1-4H3
• InChIKey: HGGWRTFDFAZJOS-UHFFFAOYSA-N
• XLogP: 37.93
• TPSA: 427.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 46
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3006.56
LogP ≤ 5	37.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene?

The IUPAC name of 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene (CID 158470413) is 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene.

What is the SMILES notation for 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene?

The canonical SMILES for 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene is CC(C)c1cc(CC(=O)c2ccc(P(C)(C)=O)cc2)on1.CC(C)c1ccc(C(=O)CCCP(C)(C)=O)cc1.CC(C)c1ccc(C(=O)NCCP(C)(C)=O)cc1.CC(C)c1ccc(P(C)(C)=O)c2ccccc12.CC(C)c1ccc(S(=O)(=O)CCCP(C)(C)=O)cc1.CC(C)c1ccc2cc(P(C)(C)=O)ccc2c1.CC(C)c1cccn1CP(C)(C)=O.CC(C)c1cnc(N2CCN(CCP(C)(C)=O)CC2)nc1.CC(C)c1cnn(C2CCN(CP(C)(C)=O)CC2)c1.CC(C)c1csc(N2CCN(CCP(C)(C)=O)CC2)n1.CC(C)c1noc(-c2ccc(P(C)(C)=O)cc2)n1.

What is the InChIKey of 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene?

The InChIKey is HGGWRTFDFAZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO3P.C15H27N4OP.C15H23O2P.2C15H19OP.C14H26N3OPS.C14H26N3OP.C14H22NO2P.C14H23O3PS.C13H17N2O2P.C10H18NOP/c1-11(2)15-9-13(20-17-15)10-16(18)12-5-7-14(8-6-12)21(3,4)19;1-13(2)14-11-16-15(17-12-14)19-7-5-18(6-8-19)9-10-21(3,4)20;1-12(2)13-7-9-14(10-8-13)15(16)6-5-11-18(3,4)17;1-11(2)12-5-6-14-10-15(17(3,4)16)8-7-13(14)9-12;1-11(2)12-9-10-15(17(3,4)16)14-8-6-5-7-13(12)14;1-12(2)13-11-20-14(15-13)17-7-5-16(6-8-17)9-10-19(3,4)18;1-12(2)13-9-15-17(10-13)14-5-7-16(8-6-14)11-19(3,4)18;1-11(2)12-5-7-13(8-6-12)14(16)15-9-10-18(3,4)17;1-12(2)13-6-8-14(9-7-13)19(16,17)11-5-10-18(3,4)15;1-9(2)12-14-13(17-15-12)10-5-7-11(8-6-10)18(3,4)16;1-9(2)10-6-5-7-11(10)8-13(3,4)12/h5-9,11H,10H2,1-4H3;11-13H,5-10H2,1-4H3;7-10,12H,5-6,11H2,1-4H3;2*5-11H,1-4H3;11-12H,5-10H2,1-4H3;9-10,12,14H,5-8,11H2,1-4H3;5-8,11H,9-10H2,1-4H3,(H,15,16);6-9,12H,5,10-11H2,1-4H3;5-9H,1-4H3;5-7,9H,8H2,1-4H3.

What are the key properties of 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene?

2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene has a molecular weight of 3006.56 g/mol, XLogP of 37.93, 46 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-5-propan-2-ylpyrimidine;2-[4-(2-dimethylphosphorylethyl)piperazin-1-yl]-4-propan-2-yl-1,3-thiazole;N-(2-dimethylphosphorylethyl)-4-propan-2-ylbenzamide;1-(dimethylphosphorylmethyl)-4-(4-propan-2-ylpyrazol-1-yl)piperidine;1-(dimethylphosphorylmethyl)-2-propan-2-ylpyrrole;5-(4-dimethylphosphorylphenyl)-3-propan-2-yl-1,2,4-oxadiazole;1-(4-dimethylphosphorylphenyl)-2-(3-propan-2-yl-1,2-oxazol-5-yl)ethanone;1-dimethylphosphoryl-4-propan-2-ylnaphthalene;2-dimethylphosphoryl-6-propan-2-ylnaphthalene;4-dimethylphosphoryl-1-(4-propan-2-ylphenyl)butan-1-one;1-(3-dimethylphosphorylpropylsulfonyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 158470413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158470413 — identifiers, structure, computed properties (public domain)

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