N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine

C12H21FN4 — CID 113344333

IUPACN-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCCc1ncnc(NCCCCN(C)C)c1F
InChIInChI=1S/C12H21FN4/c1-4-10-11(13)12(16-9-15-10)14-7-5-6-8-17(2)3/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyVFKIMFOIVGKCGK-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.93
Rot. Bonds7

About N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine

N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 113344333) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID113344333
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC NameN-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCCc1ncnc(NCCCCN(C)C)c1F
InChIInChI=1S/C12H21FN4/c1-4-10-11(13)12(16-9-15-10)14-7-5-6-8-17(2)3/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyVFKIMFOIVGKCGK-UHFFFAOYSA-N
XLogP1.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
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 N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine (CID 113344333) is N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine is CCc1ncnc(NCCCCN(C)C)c1F.
What is the InChIKey of N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is VFKIMFOIVGKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-4-10-11(13)12(16-9-15-10)14-7-5-6-8-17(2)3/h9H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 240.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 113344333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).