2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine

C12H17FN6 — CID 80753851

IUPAC2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C12H17FN6/c1-2-15-12-17-8-10(13)11(18-12)16-4-3-6-19-7-5-14-9-19/h5,7-9H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeyGKKUXPOHGGNAOD-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.75
Rot. Bonds7

About 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 80753851) has the molecular formula C12H17FN6 and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID80753851
Molecular FormulaC12H17FN6
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C12H17FN6/c1-2-15-12-17-8-10(13)11(18-12)16-4-3-6-19-7-5-14-9-19/h5,7-9H,2-4,6H2,1H3,(H2,15,16,17,18)
InChIKeyGKKUXPOHGGNAOD-UHFFFAOYSA-N
XLogP1.75
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine (CID 80753851) is 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCCCn2ccnc2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is GKKUXPOHGGNAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN6/c1-2-15-12-17-8-10(13)11(18-12)16-4-3-6-19-7-5-14-9-19/h5,7-9H,2-4,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 264.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).