2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine

C60H78N12 — CID 58250631

About 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine

2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine (PubChem CID 58250631) has the molecular formula C60H78N12 and a molecular weight of 967.37 g/mol. Its IUPAC name is 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine.

Molecular Properties

• Compound Name: 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine
• PubChem CID: 58250631
• Molecular Formula: C60H78N12
• Molecular Weight: 967.37 g/mol
• Exact Mass: 966.65
• IUPAC Name: 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine
• SMILES: CCCc1nc(-c2ncc(C(C)(C)C)cn2)c(CCC)nc1-c1cc(-c2nc(CCC)c(-c3ncc(C(C)(C)C)cn3)nc2CCC)cc(-c2nc(CCC)c(-c3ncc(C(C)(C)C)cn3)nc2CCC)c1
• InChI: InChI=1S/C60H78N12/c1-16-22-43-49(67-46(25-19-4)52(70-43)55-61-31-40(32-62-55)58(7,8)9)37-28-38(50-44(23-17-2)71-53(47(68-50)26-20-5)56-63-33-41(34-64-56)59(10,11)12)30-39(29-37)51-45(24-18-3)72-54(48(69-51)27-21-6)57-65-35-42(36-66-57)60(13,14)15/h28-36H,16-27H2,1-15H3
• InChIKey: YSXZQDCRYKLPGH-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.37
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine?

The IUPAC name of 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine (CID 58250631) is 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine.

What is the SMILES notation for 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine?

The canonical SMILES for 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine is CCCc1nc(-c2ncc(C(C)(C)C)cn2)c(CCC)nc1-c1cc(-c2nc(CCC)c(-c3ncc(C(C)(C)C)cn3)nc2CCC)cc(-c2nc(CCC)c(-c3ncc(C(C)(C)C)cn3)nc2CCC)c1.

What is the InChIKey of 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine?

The InChIKey is YSXZQDCRYKLPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N12/c1-16-22-43-49(67-46(25-19-4)52(70-43)55-61-31-40(32-62-55)58(7,8)9)37-28-38(50-44(23-17-2)71-53(47(68-50)26-20-5)56-63-33-41(34-64-56)59(10,11)12)30-39(29-37)51-45(24-18-3)72-54(48(69-51)27-21-6)57-65-35-42(36-66-57)60(13,14)15/h28-36H,16-27H2,1-15H3.

What are the key properties of 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine?

2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine has a molecular weight of 967.37 g/mol, XLogP of 14.04, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazin-2-yl]phenyl]-5-(5-tert-butylpyrimidin-2-yl)-3,6-dipropylpyrazine is sourced from PubChem (CID 58250631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).