5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine

C49H74N4O4 — CID 161112053

IUPAC5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCCOCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(OCCOCCC)cc2)nc1
InChIInChI=1S/C25H38N2O2.C24H36N2O2/c1-3-5-6-7-8-9-10-11-12-22-20-26-25(27-21-22)23-13-15-24(16-14-23)29-19-18-28-17-4-2;1-3-5-6-7-8-9-10-11-21-19-25-24(26-20-21)22-12-14-23(15-13-22)28-18-17-27-16-4-2/h13-16,20-21H,3-12,17-19H2,1-2H3;12-15,19-20H,3-11,16-18H2,1-2H3
InChIKeyUJUYKJPIPGWEOF-UHFFFAOYSA-N
MW783.15 g/mol
LogP12.87
Rot. Bonds31

About 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine

5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine (PubChem CID 161112053) has the molecular formula C49H74N4O4 and a molecular weight of 783.15 g/mol. Its IUPAC name is 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
PubChem CID161112053
Molecular FormulaC49H74N4O4
Molecular Weight783.15 g/mol
Exact Mass782.57
IUPAC Name5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(OCCOCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(OCCOCCC)cc2)nc1
InChIInChI=1S/C25H38N2O2.C24H36N2O2/c1-3-5-6-7-8-9-10-11-12-22-20-26-25(27-21-22)23-13-15-24(16-14-23)29-19-18-28-17-4-2;1-3-5-6-7-8-9-10-11-21-19-25-24(26-20-21)22-12-14-23(15-13-22)28-18-17-27-16-4-2/h13-16,20-21H,3-12,17-19H2,1-2H3;12-15,19-20H,3-11,16-18H2,1-2H3
InChIKeyUJUYKJPIPGWEOF-UHFFFAOYSA-N
XLogP12.87
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.15
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-pentyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 19891615
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
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
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine?
The IUPAC name of 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine (CID 161112053) is 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(OCCOCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(OCCOCCC)cc2)nc1.
What is the InChIKey of 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine?
The InChIKey is UJUYKJPIPGWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2.C24H36N2O2/c1-3-5-6-7-8-9-10-11-12-22-20-26-25(27-21-22)23-13-15-24(16-14-23)29-19-18-28-17-4-2;1-3-5-6-7-8-9-10-11-21-19-25-24(26-20-21)22-12-14-23(15-13-22)28-18-17-27-16-4-2/h13-16,20-21H,3-12,17-19H2,1-2H3;12-15,19-20H,3-11,16-18H2,1-2H3.
What are the key properties of 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine?
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine has a molecular weight of 783.15 g/mol, XLogP of 12.87, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine is sourced from PubChem (CID 161112053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).