2-(4-fluorophenyl)-5-undecoxypyrimidine

C21H29FN2O — CID 19006690

IUPAC2-(4-fluorophenyl)-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C21H29FN2O/c1-2-3-4-5-6-7-8-9-10-15-25-20-16-23-21(24-17-20)18-11-13-19(22)14-12-18/h11-14,16-17H,2-10,15H2,1H3
InChIKeyQQHJTNRWSYAXKJ-UHFFFAOYSA-N
MW344.47 g/mol
LogP6.19
Rot. Bonds12

About 2-(4-fluorophenyl)-5-undecoxypyrimidine

2-(4-fluorophenyl)-5-undecoxypyrimidine (PubChem CID 19006690) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-undecoxypyrimidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-undecoxypyrimidine
PubChem CID19006690
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC Name2-(4-fluorophenyl)-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C21H29FN2O/c1-2-3-4-5-6-7-8-9-10-15-25-20-16-23-21(24-17-20)18-11-13-19(22)14-12-18/h11-14,16-17H,2-10,15H2,1H3
InChIKeyQQHJTNRWSYAXKJ-UHFFFAOYSA-N
XLogP6.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 56.19
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 2-(4-fluorophenyl)-5-undecoxypyrimidine?
The IUPAC name of 2-(4-fluorophenyl)-5-undecoxypyrimidine (CID 19006690) is 2-(4-fluorophenyl)-5-undecoxypyrimidine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-undecoxypyrimidine?
The canonical SMILES for 2-(4-fluorophenyl)-5-undecoxypyrimidine is CCCCCCCCCCCOc1cnc(-c2ccc(F)cc2)nc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-undecoxypyrimidine?
The InChIKey is QQHJTNRWSYAXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O/c1-2-3-4-5-6-7-8-9-10-15-25-20-16-23-21(24-17-20)18-11-13-19(22)14-12-18/h11-14,16-17H,2-10,15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-undecoxypyrimidine?
2-(4-fluorophenyl)-5-undecoxypyrimidine has a molecular weight of 344.47 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-undecoxypyrimidine is sourced from PubChem (CID 19006690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).