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

C13H19FN6 — CID 80753931

IUPAC5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C13H19FN6/c1-2-4-17-13-18-9-11(14)12(19-13)16-5-3-7-20-8-6-15-10-20/h6,8-10H,2-5,7H2,1H3,(H2,16,17,18,19)
InChIKeyHSRZYIBUDPLJMS-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.14
Rot. Bonds8

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

5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80753931) has the molecular formula C13H19FN6 and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80753931
Molecular FormulaC13H19FN6
Molecular Weight278.33 g/mol
Exact Mass278.17
IUPAC Name5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C13H19FN6/c1-2-4-17-13-18-9-11(14)12(19-13)16-5-3-7-20-8-6-15-10-20/h6,8-10H,2-5,7H2,1H3,(H2,16,17,18,19)
InChIKeyHSRZYIBUDPLJMS-UHFFFAOYSA-N
XLogP2.14
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.14
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-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine (CID 80753931) is 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NCCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is HSRZYIBUDPLJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN6/c1-2-4-17-13-18-9-11(14)12(19-13)16-5-3-7-20-8-6-15-10-20/h6,8-10H,2-5,7H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine?
5-fluoro-4-N-(3-imidazol-1-ylpropyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 278.33 g/mol, XLogP of 2.14, 8 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-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80753931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).