6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

C9H11FN6 — CID 103879961

IUPAC6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESCCc1ncnc(NCc2ncn[nH]2)c1F
InChIInChI=1S/C9H11FN6/c1-2-6-8(10)9(14-4-12-6)11-3-7-13-5-15-16-7/h4-5H,2-3H2,1H3,(H,11,12,14)(H,13,15,16)
InChIKeyHMHMDRTUFBUIFV-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.91
Rot. Bonds4

About 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 103879961) has the molecular formula C9H11FN6 and a molecular weight of 222.23 g/mol. Its IUPAC name is 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
PubChem CID103879961
Molecular FormulaC9H11FN6
Molecular Weight222.23 g/mol
Exact Mass222.10
IUPAC Name6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESCCc1ncnc(NCc2ncn[nH]2)c1F
InChIInChI=1S/C9H11FN6/c1-2-6-8(10)9(14-4-12-6)11-3-7-13-5-15-16-7/h4-5H,2-3H2,1H3,(H,11,12,14)(H,13,15,16)
InChIKeyHMHMDRTUFBUIFV-UHFFFAOYSA-N
XLogP0.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (CID 103879961) is 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is CCc1ncnc(NCc2ncn[nH]2)c1F.
What is the InChIKey of 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is HMHMDRTUFBUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN6/c1-2-6-8(10)9(14-4-12-6)11-3-7-13-5-15-16-7/h4-5H,2-3H2,1H3,(H,11,12,14)(H,13,15,16).
What are the key properties of 6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
6-ethyl-5-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 222.23 g/mol, XLogP of 0.91, 4 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-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 103879961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).