4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine

C52H64N14 — CID 58281711

IUPAC4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine
SMILESCCCCc1ccnc(-c2cnc(-c3cnc(-c4cnc(-c5ncc(-c6ncc(-c7nccc(CCCC)n7)c(CCCC)n6)c(CCCC)n5)cn4)nc3CCCC)nc2CCCC)n1
InChIInChI=1S/C52H64N14/c1-7-13-19-35-25-27-53-47(61-35)37-29-57-49(63-41(37)21-15-9-3)39-31-59-51(65-43(39)23-17-11-5)45-33-56-46(34-55-45)52-60-32-40(44(66-52)24-18-12-6)50-58-30-38(42(64-50)22-16-10-4)48-54-28-26-36(62-48)20-14-8-2/h25-34H,7-24H2,1-6H3
InChIKeyCXIJPBTXDIKFAL-UHFFFAOYSA-N
MW885.18 g/mol
LogP11.27
Rot. Bonds24

About 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine

4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine (PubChem CID 58281711) has the molecular formula C52H64N14 and a molecular weight of 885.18 g/mol. Its IUPAC name is 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine.

Molecular Properties

Compound Name4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine
PubChem CID58281711
Molecular FormulaC52H64N14
Molecular Weight885.18 g/mol
Exact Mass884.54
IUPAC Name4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine
SMILESCCCCc1ccnc(-c2cnc(-c3cnc(-c4cnc(-c5ncc(-c6ncc(-c7nccc(CCCC)n7)c(CCCC)n6)c(CCCC)n5)cn4)nc3CCCC)nc2CCCC)n1
InChIInChI=1S/C52H64N14/c1-7-13-19-35-25-27-53-47(61-35)37-29-57-49(63-41(37)21-15-9-3)39-31-59-51(65-43(39)23-17-11-5)45-33-56-46(34-55-45)52-60-32-40(44(66-52)24-18-12-6)50-58-30-38(42(64-50)22-16-10-4)48-54-28-26-36(62-48)20-14-8-2/h25-34H,7-24H2,1-6H3
InChIKeyCXIJPBTXDIKFAL-UHFFFAOYSA-N
XLogP11.27
TPSA180.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.18
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine?
The IUPAC name of 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine (CID 58281711) is 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine.
What is the SMILES notation for 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine?
The canonical SMILES for 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine is CCCCc1ccnc(-c2cnc(-c3cnc(-c4cnc(-c5ncc(-c6ncc(-c7nccc(CCCC)n7)c(CCCC)n6)c(CCCC)n5)cn4)nc3CCCC)nc2CCCC)n1.
What is the InChIKey of 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine?
The InChIKey is CXIJPBTXDIKFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N14/c1-7-13-19-35-25-27-53-47(61-35)37-29-57-49(63-41(37)21-15-9-3)39-31-59-51(65-43(39)23-17-11-5)45-33-56-46(34-55-45)52-60-32-40(44(66-52)24-18-12-6)50-58-30-38(42(64-50)22-16-10-4)48-54-28-26-36(62-48)20-14-8-2/h25-34H,7-24H2,1-6H3.
What are the key properties of 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine?
4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine has a molecular weight of 885.18 g/mol, XLogP of 11.27, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[4-butyl-2-[5-[4-butyl-5-[4-butyl-5-(4-butylpyrimidin-2-yl)pyrimidin-2-yl]pyrimidin-2-yl]pyrazin-2-yl]pyrimidin-5-yl]-5-(4-butylpyrimidin-2-yl)pyrimidine is sourced from PubChem (CID 58281711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).