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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Related Compounds

CID 58227157
CID 58227157
CID 58227255
CID 58227255
CID 58227319
CID 58227319
CID 58227326
CID 58227326
CID 132520935
CID 132520935
CID 132520938
CID 132520938
CID 132520939
CID 132520939
CID 132520940
CID 132520940
CID 134135736
CID 134135736
CID 134143521
CID 134143521
CID 10824197
CID 10824197
CID 118720438
CID 118720438

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).