2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine

C30H55FN2O2 — CID 150655734

IUPAC2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine
SMILESCC(C)(C)CCCCCCCCCOc1ncc(F)c(OCCCCCCCCCC(C)(C)C)n1
InChIInChI=1S/C30H55FN2O2/c1-29(2,3)21-17-13-9-7-11-15-19-23-34-27-26(31)25-32-28(33-27)35-24-20-16-12-8-10-14-18-22-30(4,5)6/h25H,7-24H2,1-6H3
InChIKeyJCUUXFPMUNBRCT-UHFFFAOYSA-N
MW494.78 g/mol
LogP9.71
Rot. Bonds20

About 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine

2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine (PubChem CID 150655734) has the molecular formula C30H55FN2O2 and a molecular weight of 494.78 g/mol. Its IUPAC name is 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine.

Molecular Properties

Compound Name2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine
PubChem CID150655734
Molecular FormulaC30H55FN2O2
Molecular Weight494.78 g/mol
Exact Mass494.42
IUPAC Name2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine
SMILESCC(C)(C)CCCCCCCCCOc1ncc(F)c(OCCCCCCCCCC(C)(C)C)n1
InChIInChI=1S/C30H55FN2O2/c1-29(2,3)21-17-13-9-7-11-15-19-23-34-27-26(31)25-32-28(33-27)35-24-20-16-12-8-10-14-18-22-30(4,5)6/h25H,7-24H2,1-6H3
InChIKeyJCUUXFPMUNBRCT-UHFFFAOYSA-N
XLogP9.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 59.71
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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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine?
The IUPAC name of 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine (CID 150655734) is 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine.
What is the SMILES notation for 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine?
The canonical SMILES for 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine is CC(C)(C)CCCCCCCCCOc1ncc(F)c(OCCCCCCCCCC(C)(C)C)n1.
What is the InChIKey of 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine?
The InChIKey is JCUUXFPMUNBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55FN2O2/c1-29(2,3)21-17-13-9-7-11-15-19-23-34-27-26(31)25-32-28(33-27)35-24-20-16-12-8-10-14-18-22-30(4,5)6/h25H,7-24H2,1-6H3.
What are the key properties of 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine?
2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine has a molecular weight of 494.78 g/mol, XLogP of 9.71, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(10,10-dimethylundecoxy)-5-fluoropyrimidine is sourced from PubChem (CID 150655734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).