8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane

C29H46F2GeN2O2 — CID 59790490

IUPAC8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane
SMILESCCCCC[C@@H](F)[C@H](F)COc1cnc(-c2ccc(OCCCCCCCC[Ge](C)(C)C)cc2)nc1
InChIInChI=1S/C29H46F2GeN2O2/c1-5-6-11-14-27(30)28(31)23-36-26-21-33-29(34-22-26)24-15-17-25(18-16-24)35-20-13-10-8-7-9-12-19-32(2,3)4/h15-18,21-22,27-28H,5-14,19-20,23H2,1-4H3/t27-,28-/m1/s1
InChIKeyCGJUOIVKLYXTJL-VSGBNLITSA-N
MW565.31 g/mol
LogP8.84
Rot. Bonds19

About 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane

8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane (PubChem CID 59790490) has the molecular formula C29H46F2GeN2O2 and a molecular weight of 565.31 g/mol. Its IUPAC name is 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane.

Molecular Properties

Compound Name8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane
PubChem CID59790490
Molecular FormulaC29H46F2GeN2O2
Molecular Weight565.31 g/mol
Exact Mass566.27
IUPAC Name8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane
SMILESCCCCC[C@@H](F)[C@H](F)COc1cnc(-c2ccc(OCCCCCCCC[Ge](C)(C)C)cc2)nc1
InChIInChI=1S/C29H46F2GeN2O2/c1-5-6-11-14-27(30)28(31)23-36-26-21-33-29(34-22-26)24-15-17-25(18-16-24)35-20-13-10-8-7-9-12-19-32(2,3)4/h15-18,21-22,27-28H,5-14,19-20,23H2,1-4H3/t27-,28-/m1/s1
InChIKeyCGJUOIVKLYXTJL-VSGBNLITSA-N
XLogP8.84
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.31
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
CID 18697117
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-[4-[(2R)-2-fluorobutoxy]phenyl]-5-[(2R)-2-fluorodecoxy]pyrimidine
CID 90769848

Frequently Asked Questions

What is the IUPAC name of 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane?
The IUPAC name of 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane (CID 59790490) is 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane.
What is the SMILES notation for 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane?
The canonical SMILES for 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane is CCCCC[C@@H](F)[C@H](F)COc1cnc(-c2ccc(OCCCCCCCC[Ge](C)(C)C)cc2)nc1.
What is the InChIKey of 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane?
The InChIKey is CGJUOIVKLYXTJL-VSGBNLITSA-N. The full InChI is InChI=1S/C29H46F2GeN2O2/c1-5-6-11-14-27(30)28(31)23-36-26-21-33-29(34-22-26)24-15-17-25(18-16-24)35-20-13-10-8-7-9-12-19-32(2,3)4/h15-18,21-22,27-28H,5-14,19-20,23H2,1-4H3/t27-,28-/m1/s1.
What are the key properties of 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane?
8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane has a molecular weight of 565.31 g/mol, XLogP of 8.84, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[5-[(2R,3R)-2,3-difluorooctoxy]pyrimidin-2-yl]phenoxy]octyl-trimethylgermane is sourced from PubChem (CID 59790490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).