5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine

C12H21FN4 — CID 114267270

IUPAC5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCCF)c1CC
InChIInChI=1S/C12H21FN4/c1-3-7-14-11-10(4-2)12(17-9-16-11)15-8-5-6-13/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyOIGOCQFWFOREJU-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.63
Rot. Bonds8

About 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine

5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 114267270) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID114267270
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCCF)c1CC
InChIInChI=1S/C12H21FN4/c1-3-7-14-11-10(4-2)12(17-9-16-11)15-8-5-6-13/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyOIGOCQFWFOREJU-UHFFFAOYSA-N
XLogP2.63
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
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 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine (CID 114267270) is 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCCCF)c1CC.
What is the InChIKey of 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is OIGOCQFWFOREJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-3-7-14-11-10(4-2)12(17-9-16-11)15-8-5-6-13/h9H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine?
5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 240.33 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-N-(3-fluoropropyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 114267270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).