2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine

C32H44N2O3 — CID 102143365

IUPAC2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(OCCCCCCCCCCOc3ccccc3)cn2)cc1
InChIInChI=1S/C32H44N2O3/c1-2-3-4-14-23-36-30-21-19-28(20-22-30)32-33-26-31(27-34-32)37-25-16-10-8-6-5-7-9-15-24-35-29-17-12-11-13-18-29/h11-13,17-22,26-27H,2-10,14-16,23-25H2,1H3
InChIKeyPJICKTHELCPPMW-UHFFFAOYSA-N
MW504.72 g/mol
LogP8.68
Rot. Bonds20

About 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine

2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine (PubChem CID 102143365) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
PubChem CID102143365
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Name2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
SMILESCCCCCCOc1ccc(-c2ncc(OCCCCCCCCCCOc3ccccc3)cn2)cc1
InChIInChI=1S/C32H44N2O3/c1-2-3-4-14-23-36-30-21-19-28(20-22-30)32-33-26-31(27-34-32)37-25-16-10-8-6-5-7-9-15-24-35-29-17-12-11-13-18-29/h11-13,17-22,26-27H,2-10,14-16,23-25H2,1H3
InChIKeyPJICKTHELCPPMW-UHFFFAOYSA-N
XLogP8.68
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 58.68
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

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine?
The IUPAC name of 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine (CID 102143365) is 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine.
What is the SMILES notation for 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine?
The canonical SMILES for 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine is CCCCCCOc1ccc(-c2ncc(OCCCCCCCCCCOc3ccccc3)cn2)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine?
The InChIKey is PJICKTHELCPPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-2-3-4-14-23-36-30-21-19-28(20-22-30)32-33-26-31(27-34-32)37-25-16-10-8-6-5-7-9-15-24-35-29-17-12-11-13-18-29/h11-13,17-22,26-27H,2-10,14-16,23-25H2,1H3.
What are the key properties of 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine?
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine has a molecular weight of 504.72 g/mol, XLogP of 8.68, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine is sourced from PubChem (CID 102143365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).