5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine

C29H36F2N2O — CID 139670464

IUPAC5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OC[C@@H](F)[C@H](F)CCC)cc3)cn2)cc1
InChIInChI=1S/C29H36F2N2O/c1-3-5-6-7-8-10-22-11-13-24(14-12-22)29-32-19-25(20-33-29)23-15-17-26(18-16-23)34-21-28(31)27(30)9-4-2/h11-20,27-28H,3-10,21H2,1-2H3/t27-,28-/m1/s1
InChIKeyNSUWXXUHHNFEJA-VSGBNLITSA-N
MW466.62 g/mol
LogP8.18
Rot. Bonds14

About 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine

5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine (PubChem CID 139670464) has the molecular formula C29H36F2N2O and a molecular weight of 466.62 g/mol. Its IUPAC name is 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine.

Molecular Properties

Compound Name5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
PubChem CID139670464
Molecular FormulaC29H36F2N2O
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OC[C@@H](F)[C@H](F)CCC)cc3)cn2)cc1
InChIInChI=1S/C29H36F2N2O/c1-3-5-6-7-8-10-22-11-13-24(14-12-22)29-32-19-25(20-33-29)23-15-17-26(18-16-23)34-21-28(31)27(30)9-4-2/h11-20,27-28H,3-10,21H2,1-2H3/t27-,28-/m1/s1
InChIKeyNSUWXXUHHNFEJA-VSGBNLITSA-N
XLogP8.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-decylphenyl)-5-(2,3-difluorooctoxy)pyrimidine
CID 18697117

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine?
The IUPAC name of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine (CID 139670464) is 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine.
What is the SMILES notation for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine?
The canonical SMILES for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine is CCCCCCCc1ccc(-c2ncc(-c3ccc(OC[C@@H](F)[C@H](F)CCC)cc3)cn2)cc1.
What is the InChIKey of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine?
The InChIKey is NSUWXXUHHNFEJA-VSGBNLITSA-N. The full InChI is InChI=1S/C29H36F2N2O/c1-3-5-6-7-8-10-22-11-13-24(14-12-22)29-32-19-25(20-33-29)23-15-17-26(18-16-23)34-21-28(31)27(30)9-4-2/h11-20,27-28H,3-10,21H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine?
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine has a molecular weight of 466.62 g/mol, XLogP of 8.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine is sourced from PubChem (CID 139670464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).