2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane

C29H34N4O — CID 176625502

IUPAC2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CN(C)C6)C5)n4)cc3)CCC2)cc1
InChIInChI=1S/C29H34N4O/c1-22-4-6-23(7-5-22)29(13-3-14-29)24-8-10-26(11-9-24)34-18-25-12-16-30-27(31-25)33-17-15-28(21-33)19-32(2)20-28/h4-12,16H,3,13-15,17-21H2,1-2H3
InChIKeyTUGDFJXAFYIEAQ-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.98
Rot. Bonds6

About 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane

2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane (PubChem CID 176625502) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
PubChem CID176625502
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CN(C)C6)C5)n4)cc3)CCC2)cc1
InChIInChI=1S/C29H34N4O/c1-22-4-6-23(7-5-22)29(13-3-14-29)24-8-10-26(11-9-24)34-18-25-12-16-30-27(31-25)33-17-15-28(21-33)19-32(2)20-28/h4-12,16H,3,13-15,17-21H2,1-2H3
InChIKeyTUGDFJXAFYIEAQ-UHFFFAOYSA-N
XLogP4.98
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane?
The IUPAC name of 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane (CID 176625502) is 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane.
What is the SMILES notation for 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane?
The canonical SMILES for 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane is Cc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CN(C)C6)C5)n4)cc3)CCC2)cc1.
What is the InChIKey of 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane?
The InChIKey is TUGDFJXAFYIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-22-4-6-23(7-5-22)29(13-3-14-29)24-8-10-26(11-9-24)34-18-25-12-16-30-27(31-25)33-17-15-28(21-33)19-32(2)20-28/h4-12,16H,3,13-15,17-21H2,1-2H3.
What are the key properties of 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane?
2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane has a molecular weight of 454.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane is sourced from PubChem (CID 176625502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).