2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol

C22H30N2O3 — CID 18662850

IUPAC2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol
SMILESCCCCCCC(OC1CCCCO1)c1ccc(-c2ncc(O)cn2)cc1
InChIInChI=1S/C22H30N2O3/c1-2-3-4-5-8-20(27-21-9-6-7-14-26-21)17-10-12-18(13-11-17)22-23-15-19(25)16-24-22/h10-13,15-16,20-21,25H,2-9,14H2,1H3
InChIKeyWHAVXNDVZVTATA-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.40
Rot. Bonds9

About 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol

2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol (PubChem CID 18662850) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol
PubChem CID18662850
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol
SMILESCCCCCCC(OC1CCCCO1)c1ccc(-c2ncc(O)cn2)cc1
InChIInChI=1S/C22H30N2O3/c1-2-3-4-5-8-20(27-21-9-6-7-14-26-21)17-10-12-18(13-11-17)22-23-15-19(25)16-24-22/h10-13,15-16,20-21,25H,2-9,14H2,1H3
InChIKeyWHAVXNDVZVTATA-UHFFFAOYSA-N
XLogP5.40
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.40
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-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
CID 139657569
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657254
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
2-(4-hexylphenyl)pyrimidin-5-ol
CID 604041
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
2-(6-octoxy-3-pyridinyl)pyrimidin-5-ol
CID 19389361
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol?
The IUPAC name of 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol (CID 18662850) is 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol.
What is the SMILES notation for 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol?
The canonical SMILES for 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol is CCCCCCC(OC1CCCCO1)c1ccc(-c2ncc(O)cn2)cc1.
What is the InChIKey of 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol?
The InChIKey is WHAVXNDVZVTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-3-4-5-8-20(27-21-9-6-7-14-26-21)17-10-12-18(13-11-17)22-23-15-19(25)16-24-22/h10-13,15-16,20-21,25H,2-9,14H2,1H3.
What are the key properties of 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol?
2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol has a molecular weight of 370.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(oxan-2-yloxy)heptyl]phenyl]pyrimidin-5-ol is sourced from PubChem (CID 18662850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).