2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine

C27H34N2O3 — CID 18647381

IUPAC2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
SMILESCCCCCCOc1cnc(-c2ccc(-c3ccc(OC[C@@H](C)OCC)cc3)cc2)nc1
InChIInChI=1S/C27H34N2O3/c1-4-6-7-8-17-31-26-18-28-27(29-19-26)24-11-9-22(10-12-24)23-13-15-25(16-14-23)32-20-21(3)30-5-2/h9-16,18-19,21H,4-8,17,20H2,1-3H3/t21-/m1/s1
InChIKeySHOIQBWAARXSOG-OAQYLSRUSA-N
MW434.58 g/mol
LogP6.57
Rot. Bonds13

About 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine

2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine (PubChem CID 18647381) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine.

Molecular Properties

Compound Name2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
PubChem CID18647381
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
SMILESCCCCCCOc1cnc(-c2ccc(-c3ccc(OC[C@@H](C)OCC)cc3)cc2)nc1
InChIInChI=1S/C27H34N2O3/c1-4-6-7-8-17-31-26-18-28-27(29-19-26)24-11-9-22(10-12-24)23-13-15-25(16-14-23)32-20-21(3)30-5-2/h9-16,18-19,21H,4-8,17,20H2,1-3H3/t21-/m1/s1
InChIKeySHOIQBWAARXSOG-OAQYLSRUSA-N
XLogP6.57
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
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
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
2-[4-[4-[(2S)-2-decoxypropyl]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647456
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine?
The IUPAC name of 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine (CID 18647381) is 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine.
What is the SMILES notation for 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine?
The canonical SMILES for 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine is CCCCCCOc1cnc(-c2ccc(-c3ccc(OC[C@@H](C)OCC)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine?
The InChIKey is SHOIQBWAARXSOG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-6-7-8-17-31-26-18-28-27(29-19-26)24-11-9-22(10-12-24)23-13-15-25(16-14-23)32-20-21(3)30-5-2/h9-16,18-19,21H,4-8,17,20H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine?
2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine has a molecular weight of 434.58 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine is sourced from PubChem (CID 18647381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).