5-heptoxy-2-(4-octoxyphenyl)pyrimidine

C25H38N2O2 — CID 14794369

IUPAC5-heptoxy-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCCC)cn2)cc1
InChIInChI=1S/C25H38N2O2/c1-3-5-7-9-11-13-18-28-23-16-14-22(15-17-23)25-26-20-24(21-27-25)29-19-12-10-8-6-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChIKeyTYWJVWWDUKUPOG-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.23
Rot. Bonds16

About 5-heptoxy-2-(4-octoxyphenyl)pyrimidine

5-heptoxy-2-(4-octoxyphenyl)pyrimidine (PubChem CID 14794369) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 5-heptoxy-2-(4-octoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-heptoxy-2-(4-octoxyphenyl)pyrimidine
PubChem CID14794369
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name5-heptoxy-2-(4-octoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCCC)cn2)cc1
InChIInChI=1S/C25H38N2O2/c1-3-5-7-9-11-13-18-28-23-16-14-22(15-17-23)25-26-20-24(21-27-25)29-19-12-10-8-6-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChIKeyTYWJVWWDUKUPOG-UHFFFAOYSA-N
XLogP7.23
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.23
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-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
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
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
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-2-(4-octoxyphenyl)pyrimidine?
The IUPAC name of 5-heptoxy-2-(4-octoxyphenyl)pyrimidine (CID 14794369) is 5-heptoxy-2-(4-octoxyphenyl)pyrimidine.
What is the SMILES notation for 5-heptoxy-2-(4-octoxyphenyl)pyrimidine?
The canonical SMILES for 5-heptoxy-2-(4-octoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(OCCCCCCC)cn2)cc1.
What is the InChIKey of 5-heptoxy-2-(4-octoxyphenyl)pyrimidine?
The InChIKey is TYWJVWWDUKUPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-3-5-7-9-11-13-18-28-23-16-14-22(15-17-23)25-26-20-24(21-27-25)29-19-12-10-8-6-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3.
What are the key properties of 5-heptoxy-2-(4-octoxyphenyl)pyrimidine?
5-heptoxy-2-(4-octoxyphenyl)pyrimidine has a molecular weight of 398.59 g/mol, XLogP of 7.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-(4-octoxyphenyl)pyrimidine is sourced from PubChem (CID 14794369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).