2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene

C127H173F6N17O6S2 — CID 159789568

About 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene

2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 159789568) has the molecular formula C127H173F6N17O6S2 and a molecular weight of 2212.02 g/mol. Its IUPAC name is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene
• PubChem CID: 159789568
• Molecular Formula: C127H173F6N17O6S2
• Molecular Weight: 2212.02 g/mol
• Exact Mass: 2210.31
• IUPAC Name: 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene
• SMILES: CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(OC(F)(F)F)c1.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.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/C12H20N4.C12H19N3.C12H13NS.C11H18N4.2C11H14O2.2C10H11F3O.C10H13N3.2C10H14.C8H12N2S/c1-10(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;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-4-8(11-3)10-5-9-7/h8-10H,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;2*3-7H,1-2H3;6-7H,4H2,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3
• InChIKey: NIJORQIMZLFKFT-UHFFFAOYSA-N
• XLogP: 32.09
• TPSA: 261.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.02
LogP ≤ 5	32.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene (CID 159789568) is 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene.

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

The canonical SMILES for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene is CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(OC(F)(F)F)c1.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.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.

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

The InChIKey is NIJORQIMZLFKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4.C12H19N3.C12H13NS.C11H18N4.2C11H14O2.2C10H11F3O.C10H13N3.2C10H14.C8H12N2S/c1-10(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;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-4-10-12-6-8(7(2)3)9(5-11)13-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-4-8(11-3)10-5-9-7/h8-10H,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;2*3-7H,1-2H3;6-7H,4H2,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3.

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

2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 2212.02 g/mol, XLogP of 32.09, 22 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;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-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159789568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).