6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol

C22H32N2O3 — CID 18977783

IUPAC6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
SMILESCCCCCCOc1ccc(-c2ncc(OCCCCCCO)cn2)cc1
InChIInChI=1S/C22H32N2O3/c1-2-3-4-8-15-26-20-12-10-19(11-13-20)22-23-17-21(18-24-22)27-16-9-6-5-7-14-25/h10-13,17-18,25H,2-9,14-16H2,1H3
InChIKeyAOYGJDBWNIOCDZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.03
Rot. Bonds14

About 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol

6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol (PubChem CID 18977783) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol.

Molecular Properties

Compound Name6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
PubChem CID18977783
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
SMILESCCCCCCOc1ccc(-c2ncc(OCCCCCCO)cn2)cc1
InChIInChI=1S/C22H32N2O3/c1-2-3-4-8-15-26-20-12-10-19(11-13-20)22-23-17-21(18-24-22)27-16-9-6-5-7-14-25/h10-13,17-18,25H,2-9,14-16H2,1H3
InChIKeyAOYGJDBWNIOCDZ-UHFFFAOYSA-N
XLogP5.03
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
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
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
6-[4-(5-ethylpyrimidin-2-yl)phenoxy]hexan-1-ol
CID 86159674
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
CID 136830873
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol?
The IUPAC name of 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol (CID 18977783) is 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol.
What is the SMILES notation for 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol?
The canonical SMILES for 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol is CCCCCCOc1ccc(-c2ncc(OCCCCCCO)cn2)cc1.
What is the InChIKey of 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol?
The InChIKey is AOYGJDBWNIOCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-2-3-4-8-15-26-20-12-10-19(11-13-20)22-23-17-21(18-24-22)27-16-9-6-5-7-14-25/h10-13,17-18,25H,2-9,14-16H2,1H3.
What are the key properties of 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol?
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol has a molecular weight of 372.51 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol is sourced from PubChem (CID 18977783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).