5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine

C15H24ClF2N3 — CID 15016163

IUPAC5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NC(CC)CCCCCC(F)F)c1Cl
InChIInChI=1S/C15H24ClF2N3/c1-3-11(8-6-5-7-9-13(17)18)21-15-14(16)12(4-2)19-10-20-15/h10-11,13H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyYJRFIMHHAQJVLN-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.10
Rot. Bonds10

About 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine

5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine (PubChem CID 15016163) has the molecular formula C15H24ClF2N3 and a molecular weight of 319.83 g/mol. Its IUPAC name is 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine
PubChem CID15016163
Molecular FormulaC15H24ClF2N3
Molecular Weight319.83 g/mol
Exact Mass319.16
IUPAC Name5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NC(CC)CCCCCC(F)F)c1Cl
InChIInChI=1S/C15H24ClF2N3/c1-3-11(8-6-5-7-9-13(17)18)21-15-14(16)12(4-2)19-10-20-15/h10-11,13H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyYJRFIMHHAQJVLN-UHFFFAOYSA-N
XLogP5.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.10
H-Bond Donors ≤ 51
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-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine (CID 15016163) is 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine is CCc1ncnc(NC(CC)CCCCCC(F)F)c1Cl.
What is the InChIKey of 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine?
The InChIKey is YJRFIMHHAQJVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClF2N3/c1-3-11(8-6-5-7-9-13(17)18)21-15-14(16)12(4-2)19-10-20-15/h10-11,13H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine?
5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine has a molecular weight of 319.83 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(9,9-difluorononan-3-yl)-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 15016163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).