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

C11H15FN6 — CID 80819497

IUPAC5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NCCCCn2ccnc2)n1
InChIInChI=1S/C11H15FN6/c12-9-7-16-11(13)17-10(9)15-3-1-2-5-18-6-4-14-8-18/h4,6-8H,1-3,5H2,(H3,13,15,16,17)
InChIKeyGUCFHOLRUUINCR-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.29
Rot. Bonds6

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

5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine (PubChem CID 80819497) has the molecular formula C11H15FN6 and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine
PubChem CID80819497
Molecular FormulaC11H15FN6
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NCCCCn2ccnc2)n1
InChIInChI=1S/C11H15FN6/c12-9-7-16-11(13)17-10(9)15-3-1-2-5-18-6-4-14-8-18/h4,6-8H,1-3,5H2,(H3,13,15,16,17)
InChIKeyGUCFHOLRUUINCR-UHFFFAOYSA-N
XLogP1.29
TPSA81.65 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 ≤ 51.29
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

3,5-difluoro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 114073280
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
5-fluoro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-2,4-diamine
CID 80808338
2-hydrazinyl-N-(4-imidazol-1-ylbutyl)-5-methylpyrimidin-4-amine
CID 80903292
4-N-[4-(dimethylamino)butyl]-5-fluoropyrimidine-2,4-diamine
CID 80816916
4-N-[3-(diethylamino)propyl]-5-fluoropyrimidine-2,4-diamine
CID 80777648
5-amino-4-(4-imidazol-1-ylbutylamino)-1H-pyrimidin-6-one
CID 136975184
6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19142491
5-fluoro-2-N-(3-imidazol-1-ylpropyl)-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 135106368
5-amino-2-(3-imidazol-1-ylpropylamino)pyridine-3-carboxamide
CID 61357424
4-N-(4-imidazol-1-ylbutyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80984374

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine (CID 80819497) is 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine is Nc1ncc(F)c(NCCCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine?
The InChIKey is GUCFHOLRUUINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6/c12-9-7-16-11(13)17-10(9)15-3-1-2-5-18-6-4-14-8-18/h4,6-8H,1-3,5H2,(H3,13,15,16,17).
What are the key properties of 5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine?
5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine has a molecular weight of 250.28 g/mol, XLogP of 1.29, 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-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80819497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).