5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine

C27H41FN2O2 — CID 101074691

IUPAC5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2cnc(OCCCC[C@H](F)CC)nc2)cc1
InChIInChI=1S/C27H41FN2O2/c1-3-5-6-7-8-9-10-12-19-31-26-17-15-23(16-18-26)24-21-29-27(30-22-24)32-20-13-11-14-25(28)4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3/t25-/m1/s1
InChIKeyOAMJBTZYQJVQFC-RUZDIDTESA-N
MW444.64 g/mol
LogP7.96
Rot. Bonds18

About 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine

5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine (PubChem CID 101074691) has the molecular formula C27H41FN2O2 and a molecular weight of 444.64 g/mol. Its IUPAC name is 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine.

Molecular Properties

Compound Name5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
PubChem CID101074691
Molecular FormulaC27H41FN2O2
Molecular Weight444.64 g/mol
Exact Mass444.32
IUPAC Name5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
SMILESCCCCCCCCCCOc1ccc(-c2cnc(OCCCC[C@H](F)CC)nc2)cc1
InChIInChI=1S/C27H41FN2O2/c1-3-5-6-7-8-9-10-12-19-31-26-17-15-23(16-18-26)24-21-29-27(30-22-24)32-20-13-11-14-25(28)4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3/t25-/m1/s1
InChIKeyOAMJBTZYQJVQFC-RUZDIDTESA-N
XLogP7.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.96
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

5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonoxyphenyl)pyrimidine
CID 22161111
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexoxyphenyl)pyrimidine
CID 22161090
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568

Frequently Asked Questions

What is the IUPAC name of 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine?
The IUPAC name of 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine (CID 101074691) is 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine.
What is the SMILES notation for 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine?
The canonical SMILES for 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine is CCCCCCCCCCOc1ccc(-c2cnc(OCCCC[C@H](F)CC)nc2)cc1.
What is the InChIKey of 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine?
The InChIKey is OAMJBTZYQJVQFC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H41FN2O2/c1-3-5-6-7-8-9-10-12-19-31-26-17-15-23(16-18-26)24-21-29-27(30-22-24)32-20-13-11-14-25(28)4-2/h15-18,21-22,25H,3-14,19-20H2,1-2H3/t25-/m1/s1.
What are the key properties of 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine?
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine has a molecular weight of 444.64 g/mol, XLogP of 7.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine is sourced from PubChem (CID 101074691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).