6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine

C11H15FN6 — CID 103880200

IUPAC6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
SMILESCCc1ncnc(NCCCc2ncn[nH]2)c1F
InChIInChI=1S/C11H15FN6/c1-2-8-10(12)11(16-6-14-8)13-5-3-4-9-15-7-17-18-9/h6-7H,2-5H2,1H3,(H,13,14,16)(H,15,17,18)
InChIKeyUKHLVIGVQQZIFJ-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.34
Rot. Bonds6

About 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine

6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine (PubChem CID 103880200) has the molecular formula C11H15FN6 and a molecular weight of 250.28 g/mol. Its IUPAC name is 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
PubChem CID103880200
Molecular FormulaC11H15FN6
Molecular Weight250.28 g/mol
Exact Mass250.13
IUPAC Name6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
SMILESCCc1ncnc(NCCCc2ncn[nH]2)c1F
InChIInChI=1S/C11H15FN6/c1-2-8-10(12)11(16-6-14-8)13-5-3-4-9-15-7-17-18-9/h6-7H,2-5H2,1H3,(H,13,14,16)(H,15,17,18)
InChIKeyUKHLVIGVQQZIFJ-UHFFFAOYSA-N
XLogP1.34
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine (CID 103880200) is 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine is CCc1ncnc(NCCCc2ncn[nH]2)c1F.
What is the InChIKey of 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
The InChIKey is UKHLVIGVQQZIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN6/c1-2-8-10(12)11(16-6-14-8)13-5-3-4-9-15-7-17-18-9/h6-7H,2-5H2,1H3,(H,13,14,16)(H,15,17,18).
What are the key properties of 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine?
6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine has a molecular weight of 250.28 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine is sourced from PubChem (CID 103880200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).