2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine

C36H46N4O5 — CID 57101450

IUPAC2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
SMILESCCCCOCCCCOc1ccc(-c2ncc(Oc3cnc(-c4ccc(OCCCCOCCCC)cc4)nc3)cn2)cc1
InChIInChI=1S/C36H46N4O5/c1-3-5-19-41-21-7-9-23-43-31-15-11-29(12-16-31)35-37-25-33(26-38-35)45-34-27-39-36(40-28-34)30-13-17-32(18-14-30)44-24-10-8-22-42-20-6-4-2/h11-18,25-28H,3-10,19-24H2,1-2H3
InChIKeySEECWGGGYXMDOU-UHFFFAOYSA-N
MW614.79 g/mol
LogP8.34
Rot. Bonds22

About 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine

2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine (PubChem CID 57101450) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine.

Molecular Properties

Compound Name2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
PubChem CID57101450
Molecular FormulaC36H46N4O5
Molecular Weight614.79 g/mol
Exact Mass614.35
IUPAC Name2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine
SMILESCCCCOCCCCOc1ccc(-c2ncc(Oc3cnc(-c4ccc(OCCCCOCCCC)cc4)nc3)cn2)cc1
InChIInChI=1S/C36H46N4O5/c1-3-5-19-41-21-7-9-23-43-31-15-11-29(12-16-31)35-37-25-33(26-38-35)45-34-27-39-36(40-28-34)30-13-17-32(18-14-30)44-24-10-8-22-42-20-6-4-2/h11-18,25-28H,3-10,19-24H2,1-2H3
InChIKeySEECWGGGYXMDOU-UHFFFAOYSA-N
XLogP8.34
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
2-[4-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine?
The IUPAC name of 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine (CID 57101450) is 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine.
What is the SMILES notation for 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine?
The canonical SMILES for 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine is CCCCOCCCCOc1ccc(-c2ncc(Oc3cnc(-c4ccc(OCCCCOCCCC)cc4)nc3)cn2)cc1.
What is the InChIKey of 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine?
The InChIKey is SEECWGGGYXMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-3-5-19-41-21-7-9-23-43-31-15-11-29(12-16-31)35-37-25-33(26-38-35)45-34-27-39-36(40-28-34)30-13-17-32(18-14-30)44-24-10-8-22-42-20-6-4-2/h11-18,25-28H,3-10,19-24H2,1-2H3.
What are the key properties of 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine?
2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine has a molecular weight of 614.79 g/mol, XLogP of 8.34, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxybutoxy)phenyl]-5-[2-[4-(4-butoxybutoxy)phenyl]pyrimidin-5-yl]oxypyrimidine is sourced from PubChem (CID 57101450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).