5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine

C28H45N3O — CID 139617180

IUPAC5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCC)nc2)nc1
InChIInChI=1S/C28H45N3O/c1-3-5-7-9-11-13-15-17-21-32-27-23-30-28(31-24-27)25-19-20-26(29-22-25)18-16-14-12-10-8-6-4-2/h19-20,22-24H,3-18,21H2,1-2H3
InChIKeyJTAXVCMVJJBHEV-UHFFFAOYSA-N
MW439.69 g/mol
LogP8.35
Rot. Bonds19

About 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine

5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine (PubChem CID 139617180) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine.

Molecular Properties

Compound Name5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine
PubChem CID139617180
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine
SMILESCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCC)nc2)nc1
InChIInChI=1S/C28H45N3O/c1-3-5-7-9-11-13-15-17-21-32-27-23-30-28(31-24-27)25-19-20-26(29-22-25)18-16-14-12-10-8-6-4-2/h19-20,22-24H,3-18,21H2,1-2H3
InChIKeyJTAXVCMVJJBHEV-UHFFFAOYSA-N
XLogP8.35
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 58.35
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-nonyl-2-(6-nonyl-3-pyridinyl)pyrimidine
CID 139623761
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
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

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine?
The IUPAC name of 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine (CID 139617180) is 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine.
What is the SMILES notation for 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine?
The canonical SMILES for 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine is CCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCC)nc2)nc1.
What is the InChIKey of 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine?
The InChIKey is JTAXVCMVJJBHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-3-5-7-9-11-13-15-17-21-32-27-23-30-28(31-24-27)25-19-20-26(29-22-25)18-16-14-12-10-8-6-4-2/h19-20,22-24H,3-18,21H2,1-2H3.
What are the key properties of 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine?
5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine has a molecular weight of 439.69 g/mol, XLogP of 8.35, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-(6-nonyl-3-pyridinyl)pyrimidine is sourced from PubChem (CID 139617180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).