1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol

C29H46N2O2 — CID 19105692

IUPAC1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCC(O)CCCCC)cc2)nc1
InChIInChI=1S/C29H46N2O2/c1-3-5-7-8-9-10-11-12-13-15-16-25-22-30-29(31-23-25)26-18-20-28(21-19-26)33-24-27(32)17-14-6-4-2/h18-23,27,32H,3-17,24H2,1-2H3
InChIKeyVGDPXGCDMKNXNO-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.93
Rot. Bonds19

About 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol

1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol (PubChem CID 19105692) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol.

Molecular Properties

Compound Name1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol
PubChem CID19105692
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Name1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OCC(O)CCCCC)cc2)nc1
InChIInChI=1S/C29H46N2O2/c1-3-5-7-8-9-10-11-12-13-15-16-25-22-30-29(31-23-25)26-18-20-28(21-19-26)33-24-27(32)17-14-6-4-2/h18-23,27,32H,3-17,24H2,1-2H3
InChIKeyVGDPXGCDMKNXNO-UHFFFAOYSA-N
XLogP7.93
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
CID 139641877
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-[4-(2-fluoro-3-methyloctoxy)phenyl]-5-nonylpyrimidine
CID 18697267
5-dodecyl-2-[4-(2-fluoro-4-methylnonoxy)phenyl]pyrimidine
CID 18697378
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol?
The IUPAC name of 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol (CID 19105692) is 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol.
What is the SMILES notation for 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol?
The canonical SMILES for 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol is CCCCCCCCCCCCc1cnc(-c2ccc(OCC(O)CCCCC)cc2)nc1.
What is the InChIKey of 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol?
The InChIKey is VGDPXGCDMKNXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-3-5-7-8-9-10-11-12-13-15-16-25-22-30-29(31-23-25)26-18-20-28(21-19-26)33-24-27(32)17-14-6-4-2/h18-23,27,32H,3-17,24H2,1-2H3.
What are the key properties of 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol?
1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol has a molecular weight of 454.70 g/mol, XLogP of 7.93, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol is sourced from PubChem (CID 19105692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).