2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene

C118H157F3N22O5S2 — CID 159169609

About 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene

2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 159169609) has the molecular formula C118H157F3N22O5S2 and a molecular weight of 2084.83 g/mol. Its IUPAC name is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
• PubChem CID: 159169609
• Molecular Formula: C118H157F3N22O5S2
• Molecular Weight: 2084.83 g/mol
• Exact Mass: 2083.21
• IUPAC Name: 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
• SMILES: CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cnc(-c2ccccc2)cn1.CC(C)c1cnc(N2CCCCC2)cn1.CC(C)c1cnc(N2CCN(C)CC2)cn1.CC(C)c1cnc(N2CCNCC2)cn1.CCc1ncc(C(C)C)c(C#N)n1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.CSc1cc(C(C)C)ncn1.[C-]#[N+]c1cc(C(C)C)ncn1
• InChI: InChI=1S/C13H14N2.C12H20N4.C12H19N3.C12H13NS.C11H18N4.2C11H14O2.C10H11F3O.C10H13N3.C8H9N3.C8H12N2S/c1-10(2)12-8-15-13(9-14-12)11-6-4-3-5-7-11;1-10(2)11-8-14-12(9-13-11)16-6-4-15(3)5-7-16;1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-7-14-11(8-13-10)15-5-3-12-4-6-15;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-6(2)7-4-8(9-3)11-5-10-7;1-6(2)7-4-8(11-3)10-5-9-7/h3-10H,1-2H3;8-10H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;7-9,12H,3-6H2,1-2H3;2*4-8H,1-3H3;3-7H,1-2H3;6-7H,4H2,1-3H3;4-6H,1-2H3;4-6H,1-3H3
• InChIKey: KLMZCPKZVNCDLE-UHFFFAOYSA-N
• XLogP: 27.56
• TPSA: 308.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.83
LogP ≤ 5	27.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?

The IUPAC name of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene (CID 159169609) is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene.

What is the SMILES notation for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?

The canonical SMILES for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene is CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cnc(-c2ccccc2)cn1.CC(C)c1cnc(N2CCCCC2)cn1.CC(C)c1cnc(N2CCN(C)CC2)cn1.CC(C)c1cnc(N2CCNCC2)cn1.CCc1ncc(C(C)C)c(C#N)n1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.CSc1cc(C(C)C)ncn1.[C-]#[N+]c1cc(C(C)C)ncn1.

What is the InChIKey of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?

The InChIKey is KLMZCPKZVNCDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C12H20N4.C12H19N3.C12H13NS.C11H18N4.2C11H14O2.C10H11F3O.C10H13N3.C8H9N3.C8H12N2S/c1-10(2)12-8-15-13(9-14-12)11-6-4-3-5-7-11;1-10(2)11-8-14-12(9-13-11)16-6-4-15(3)5-7-16;1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-7-14-11(8-13-10)15-5-3-12-4-6-15;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-6(2)7-4-8(9-3)11-5-10-7;1-6(2)7-4-8(11-3)10-5-9-7/h3-10H,1-2H3;8-10H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;3-9H,1-2H3;7-9,12H,3-6H2,1-2H3;2*4-8H,1-3H3;3-7H,1-2H3;6-7H,4H2,1-3H3;4-6H,1-2H3;4-6H,1-3H3.

What are the key properties of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene?

2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 2084.83 g/mol, XLogP of 27.56, 21 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159169609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).