5-dodecoxy-2-(4-fluorophenyl)pyrimidine

C22H31FN2O — CID 19006671

IUPAC5-dodecoxy-2-(4-fluorophenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C22H31FN2O/c1-2-3-4-5-6-7-8-9-10-11-16-26-21-17-24-22(25-18-21)19-12-14-20(23)15-13-19/h12-15,17-18H,2-11,16H2,1H3
InChIKeyTVWGROLQTSJPSK-UHFFFAOYSA-N
MW358.50 g/mol
LogP6.58
Rot. Bonds13

About 5-dodecoxy-2-(4-fluorophenyl)pyrimidine

5-dodecoxy-2-(4-fluorophenyl)pyrimidine (PubChem CID 19006671) has the molecular formula C22H31FN2O and a molecular weight of 358.50 g/mol. Its IUPAC name is 5-dodecoxy-2-(4-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-dodecoxy-2-(4-fluorophenyl)pyrimidine
PubChem CID19006671
Molecular FormulaC22H31FN2O
Molecular Weight358.50 g/mol
Exact Mass358.24
IUPAC Name5-dodecoxy-2-(4-fluorophenyl)pyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C22H31FN2O/c1-2-3-4-5-6-7-8-9-10-11-16-26-21-17-24-22(25-18-21)19-12-14-20(23)15-13-19/h12-15,17-18H,2-11,16H2,1H3
InChIKeyTVWGROLQTSJPSK-UHFFFAOYSA-N
XLogP6.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-(4-fluorophenyl)pyrimidine?
The IUPAC name of 5-dodecoxy-2-(4-fluorophenyl)pyrimidine (CID 19006671) is 5-dodecoxy-2-(4-fluorophenyl)pyrimidine.
What is the SMILES notation for 5-dodecoxy-2-(4-fluorophenyl)pyrimidine?
The canonical SMILES for 5-dodecoxy-2-(4-fluorophenyl)pyrimidine is CCCCCCCCCCCCOc1cnc(-c2ccc(F)cc2)nc1.
What is the InChIKey of 5-dodecoxy-2-(4-fluorophenyl)pyrimidine?
The InChIKey is TVWGROLQTSJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O/c1-2-3-4-5-6-7-8-9-10-11-16-26-21-17-24-22(25-18-21)19-12-14-20(23)15-13-19/h12-15,17-18H,2-11,16H2,1H3.
What are the key properties of 5-dodecoxy-2-(4-fluorophenyl)pyrimidine?
5-dodecoxy-2-(4-fluorophenyl)pyrimidine has a molecular weight of 358.50 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-(4-fluorophenyl)pyrimidine is sourced from PubChem (CID 19006671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).