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

C11H15FN6 — CID 80753849

IUPAC5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C11H15FN6/c1-13-11-16-7-9(12)10(17-11)15-3-2-5-18-6-4-14-8-18/h4,6-8H,2-3,5H2,1H3,(H2,13,15,16,17)
InChIKeyMVQMHNWZYPVFFX-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.36
Rot. Bonds6

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

5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80753849) has the molecular formula C11H15FN6 and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80753849
Molecular FormulaC11H15FN6
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C11H15FN6/c1-13-11-16-7-9(12)10(17-11)15-3-2-5-18-6-4-14-8-18/h4,6-8H,2-3,5H2,1H3,(H2,13,15,16,17)
InChIKeyMVQMHNWZYPVFFX-UHFFFAOYSA-N
XLogP1.36
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.36
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 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine (CID 80753849) is 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(F)c(NCCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is MVQMHNWZYPVFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6/c1-13-11-16-7-9(12)10(17-11)15-3-2-5-18-6-4-14-8-18/h4,6-8H,2-3,5H2,1H3,(H2,13,15,16,17).
What are the key properties of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 250.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80753849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).