2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine

C27H41N2O- — CID 102084848

IUPAC2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine
SMILESCCCCCCCCCCOc1c[c-]c(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C27H41N2O/c1-3-5-7-9-10-11-13-15-21-30-26-19-17-25(18-20-26)27-28-22-24(23-29-27)16-14-12-8-6-4-2/h17,19-20,22-23H,3-16,21H2,1-2H3/q-1
InChIKeyILCUVOPDBRKEKH-UHFFFAOYSA-N
MW409.64 g/mol
LogP7.98
Rot. Bonds17

About 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine

2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine (PubChem CID 102084848) has the molecular formula C27H41N2O- and a molecular weight of 409.64 g/mol. Its IUPAC name is 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine.

Molecular Properties

Compound Name2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine
PubChem CID102084848
Molecular FormulaC27H41N2O-
Molecular Weight409.64 g/mol
Exact Mass409.32
IUPAC Name2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine
SMILESCCCCCCCCCCOc1c[c-]c(-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C27H41N2O/c1-3-5-7-9-10-11-13-15-21-30-26-19-17-25(18-20-26)27-28-22-24(23-29-27)16-14-12-8-6-4-2/h17,19-20,22-23H,3-16,21H2,1-2H3/q-1
InChIKeyILCUVOPDBRKEKH-UHFFFAOYSA-N
XLogP7.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
1-hexoxy-4-pentylbenzene
CID 54277450
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
ethyl-dimethyl-[11-[4-(5-octylpyrimidin-2-yl)phenoxy]undecyl]silane
CID 14744865

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine?
The IUPAC name of 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine (CID 102084848) is 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine.
What is the SMILES notation for 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine?
The canonical SMILES for 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine is CCCCCCCCCCOc1c[c-]c(-c2ncc(CCCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine?
The InChIKey is ILCUVOPDBRKEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N2O/c1-3-5-7-9-10-11-13-15-21-30-26-19-17-25(18-20-26)27-28-22-24(23-29-27)16-14-12-8-6-4-2/h17,19-20,22-23H,3-16,21H2,1-2H3/q-1.
What are the key properties of 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine?
2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine has a molecular weight of 409.64 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine is sourced from PubChem (CID 102084848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).