(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol

C26H29N3O2 — CID 176625993

IUPAC(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CC[C@H](O)C5)n4)cc3)CCC2)cc1
InChIInChI=1S/C26H29N3O2/c1-19-3-5-20(6-4-19)26(13-2-14-26)21-7-9-24(10-8-21)31-18-22-11-15-27-25(28-22)29-16-12-23(30)17-29/h3-11,15,23,30H,2,12-14,16-18H2,1H3/t23-/m0/s1
InChIKeyQTVMFXGRDMBWAV-QHCPKHFHSA-N
MW415.54 g/mol
LogP4.41
Rot. Bonds6

About (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol

(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 176625993) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID176625993
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1ccc(C2(c3ccc(OCc4ccnc(N5CC[C@H](O)C5)n4)cc3)CCC2)cc1
InChIInChI=1S/C26H29N3O2/c1-19-3-5-20(6-4-19)26(13-2-14-26)21-7-9-24(10-8-21)31-18-22-11-15-27-25(28-22)29-16-12-23(30)17-29/h3-11,15,23,30H,2,12-14,16-18H2,1H3/t23-/m0/s1
InChIKeyQTVMFXGRDMBWAV-QHCPKHFHSA-N
XLogP4.41
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.41
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
4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]-2-(triazol-1-yl)pyrimidine
CID 176625670
2-methyl-6-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,6-diazaspiro[3.4]octane
CID 176625502
2-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane
CID 176625968
(3R)-1-[4-(methoxymethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 176625763
7-[4-[[4-[3-(4-methylphenyl)oxetan-3-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane
CID 176626346
5-[1-[4-[[2-(azetidin-1-yl)pyrimidin-4-yl]methoxy]phenyl]cyclobutyl]-3-chloro-2-methylbenzonitrile
CID 176626417
4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 176626342
2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
CID 176626237
7-[4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 176625711
6-[5-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrazin-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 176626339
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol (CID 176625993) is (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol is Cc1ccc(C2(c3ccc(OCc4ccnc(N5CC[C@H](O)C5)n4)cc3)CCC2)cc1.
What is the InChIKey of (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is QTVMFXGRDMBWAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-19-3-5-20(6-4-19)26(13-2-14-26)21-7-9-24(10-8-21)31-18-22-11-15-27-25(28-22)29-16-12-23(30)17-29/h3-11,15,23,30H,2,12-14,16-18H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol?
(3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 415.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[4-[1-(4-methylphenyl)cyclobutyl]phenoxy]methyl]pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 176625993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).