(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol

C31H50N2O2 — CID 139641877

IUPAC(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(CC[C@H](O)CCCCCC)cn2)cc1
InChIInChI=1S/C31H50N2O2/c1-3-5-7-9-10-11-12-13-14-16-24-35-30-22-19-28(20-23-30)31-32-25-27(26-33-31)18-21-29(34)17-15-8-6-4-2/h19-20,22-23,25-26,29,34H,3-18,21,24H2,1-2H3/t29-/m1/s1
InChIKeyPNZZXWYKAFMIME-GDLZYMKVSA-N
MW482.75 g/mol
LogP8.71
Rot. Bonds21

About (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol

(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol (PubChem CID 139641877) has the molecular formula C31H50N2O2 and a molecular weight of 482.75 g/mol. Its IUPAC name is (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
PubChem CID139641877
Molecular FormulaC31H50N2O2
Molecular Weight482.75 g/mol
Exact Mass482.39
IUPAC Name(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol
SMILESCCCCCCCCCCCCOc1ccc(-c2ncc(CC[C@H](O)CCCCCC)cn2)cc1
InChIInChI=1S/C31H50N2O2/c1-3-5-7-9-10-11-12-13-14-16-24-35-30-22-19-28(20-23-30)31-32-25-27(26-33-31)18-21-29(34)17-15-8-6-4-2/h19-20,22-23,25-26,29,34H,3-18,21,24H2,1-2H3/t29-/m1/s1
InChIKeyPNZZXWYKAFMIME-GDLZYMKVSA-N
XLogP8.71
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.71
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

1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol
CID 19105692
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-(3-fluorooctoxy)phenyl]-5-tetradecylpyrimidine
CID 19380637
2-[4-(3-fluoroundecoxy)phenyl]-5-undecylpyrimidine
CID 19380651
7-[2-(4-decoxyphenyl)pyrimidin-5-yl]heptan-2-yloxy-trimethylsilane
CID 139657691
5-heptyl-2-[4-(4-methylhexoxy)phenyl]pyrimidine
CID 14178076
2-[4-(3,6-difluoroundecoxy)phenyl]-5-octylpyrimidine
CID 18696764

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?
The IUPAC name of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol (CID 139641877) is (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol.
What is the SMILES notation for (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?
The canonical SMILES for (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol is CCCCCCCCCCCCOc1ccc(-c2ncc(CC[C@H](O)CCCCCC)cn2)cc1.
What is the InChIKey of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?
The InChIKey is PNZZXWYKAFMIME-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H50N2O2/c1-3-5-7-9-10-11-12-13-14-16-24-35-30-22-19-28(20-23-30)31-32-25-27(26-33-31)18-21-29(34)17-15-8-6-4-2/h19-20,22-23,25-26,29,34H,3-18,21,24H2,1-2H3/t29-/m1/s1.
What are the key properties of (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol?
(3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol has a molecular weight of 482.75 g/mol, XLogP of 8.71, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-dodecoxyphenyl)pyrimidin-5-yl]nonan-3-ol is sourced from PubChem (CID 139641877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).