2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium

C16H18FN2ORf- — CID 59971641

IUPAC2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium
SMILES[CH2-]OCC(F)CCc1ccc(-c2ncc(C)cn2)cc1.[Rf]
InChIInChI=1S/C16H18FN2O.Rf/c1-12-9-18-16(19-10-12)14-6-3-13(4-7-14)5-8-15(17)11-20-2;/h3-4,6-7,9-10,15H,2,5,8,11H2,1H3;/q-1;
InChIKeyUTWUVTRAGJMWBI-UHFFFAOYSA-N
MW540.33 g/mol
LogP3.53
Rot. Bonds6

About 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium

2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium (PubChem CID 59971641) has the molecular formula C16H18FN2ORf- and a molecular weight of 540.33 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium
PubChem CID59971641
Molecular FormulaC16H18FN2ORf-
Molecular Weight540.33 g/mol
Exact Mass540.26
IUPAC Name2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium
SMILES[CH2-]OCC(F)CCc1ccc(-c2ncc(C)cn2)cc1.[Rf]
InChIInChI=1S/C16H18FN2O.Rf/c1-12-9-18-16(19-10-12)14-6-3-13(4-7-14)5-8-15(17)11-20-2;/h3-4,6-7,9-10,15H,2,5,8,11H2,1H3;/q-1;
InChIKeyUTWUVTRAGJMWBI-UHFFFAOYSA-N
XLogP3.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-fluorooctyl)phenyl]-5-methylpyrimidine
CID 20697846
2-[4-[(3R)-3-fluorononyl]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 139808152
2-[4-(difluoromethoxy)phenyl]-5-methylpyrimidine
CID 19436135
2-(4-decylphenyl)-5-(2,5-difluorononoxy)pyrimidine
CID 18697154
5-(2,6-difluorodecoxy)-2-(4-octylphenyl)pyrimidine
CID 18697072
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
2-(4-decylphenyl)-5-(2-fluoro-6-methylundecoxy)pyrimidine
CID 18697169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium?
The IUPAC name of 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium (CID 59971641) is 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium.
What is the SMILES notation for 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium?
The canonical SMILES for 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium is [CH2-]OCC(F)CCc1ccc(-c2ncc(C)cn2)cc1.[Rf].
What is the InChIKey of 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium?
The InChIKey is UTWUVTRAGJMWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN2O.Rf/c1-12-9-18-16(19-10-12)14-6-3-13(4-7-14)5-8-15(17)11-20-2;/h3-4,6-7,9-10,15H,2,5,8,11H2,1H3;/q-1;.
What are the key properties of 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium?
2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium has a molecular weight of 540.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methanidyloxybutyl)phenyl]-5-methylpyrimidine;rutherfordium is sourced from PubChem (CID 59971641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).