2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane

C29H34N4O — CID 176625968

IUPAC2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CCNC6)C5)n4)cc3)CCC2)cc1
InChIInChI=1S/C29H34N4O/c1-22-3-5-23(6-4-22)29(12-2-13-29)24-7-9-26(10-8-24)34-19-25-11-16-31-27(32-25)33-18-15-28(21-33)14-17-30-20-28/h3-11,16,30H,2,12-15,17-21H2,1H3
InChIKeyUPUBTJLETAVJHM-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.02
Rot. Bonds6

About 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane

2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane (PubChem CID 176625968) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
PubChem CID176625968
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CCNC6)C5)n4)cc3)CCC2)cc1
InChIInChI=1S/C29H34N4O/c1-22-3-5-23(6-4-22)29(12-2-13-29)24-7-9-26(10-8-24)34-19-25-11-16-31-27(32-25)33-18-15-28(21-33)14-17-30-20-28/h3-11,16,30H,2,12-15,17-21H2,1H3
InChIKeyUPUBTJLETAVJHM-UHFFFAOYSA-N
XLogP5.02
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176626260
2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176625502
7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
CID 176626346
(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol
CID 176625993
4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]-2-(triazol-1-yl)pyrimidine
CID 176625670
(5S)-2-(4-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonane
CID 170131044
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 176625824
(5S)-2-(4-methylpyrimidin-2-yl)-2,9-diazaspiro[4.5]decane
CID 95222078
6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 176626339
5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile
CID 176626417
4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-[(4-methylphenoxy)methyl]-1,3-thiazole;hydrochloride
CID 120907679
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 176626342

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane (CID 176625968) is 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane is Cc1ccc(C2(c3ccc(OCc4ccnc(N5CCC6(CCNC6)C5)n4)cc3)CCC2)cc1.
What is the InChIKey of 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane?
The InChIKey is UPUBTJLETAVJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-22-3-5-23(6-4-22)29(12-2-13-29)24-7-9-26(10-8-24)34-19-25-11-16-31-27(32-25)33-18-15-28(21-33)14-17-30-20-28/h3-11,16,30H,2,12-15,17-21H2,1H3.
What are the key properties of 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane?
2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane has a molecular weight of 454.62 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 176625968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).