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

C14H21FN6 — CID 80794353

IUPAC5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCCCn2ccnc2)n1
InChIInChI=1S/C14H21FN6/c1-2-5-18-14-19-10-12(15)13(20-14)17-6-3-4-8-21-9-7-16-11-21/h7,9-11H,2-6,8H2,1H3,(H2,17,18,19,20)
InChIKeyVDBLGSFGARIMEX-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.53
Rot. Bonds9

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

5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80794353) has the molecular formula C14H21FN6 and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80794353
Molecular FormulaC14H21FN6
Molecular Weight292.36 g/mol
Exact Mass292.18
IUPAC Name5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCCCn2ccnc2)n1
InChIInChI=1S/C14H21FN6/c1-2-5-18-14-19-10-12(15)13(20-14)17-6-3-4-8-21-9-7-16-11-21/h7,9-11H,2-6,8H2,1H3,(H2,17,18,19,20)
InChIKeyVDBLGSFGARIMEX-UHFFFAOYSA-N
XLogP2.53
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.53
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-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine (CID 80794353) is 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NCCCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is VDBLGSFGARIMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN6/c1-2-5-18-14-19-10-12(15)13(20-14)17-6-3-4-8-21-9-7-16-11-21/h7,9-11H,2-6,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine?
5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 292.36 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(4-imidazol-1-ylbutyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80794353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).