[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol

C13H21FN4O — CID 116640745

IUPAC[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol
SMILESCCNc1ncc(F)c(N2CCCCCC2CO)n1
InChIInChI=1S/C13H21FN4O/c1-2-15-13-16-8-11(14)12(17-13)18-7-5-3-4-6-10(18)9-19/h8,10,19H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyOEQZTGQNBKVZMI-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.79
Rot. Bonds4

About [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol

[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol (PubChem CID 116640745) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol
PubChem CID116640745
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol
SMILESCCNc1ncc(F)c(N2CCCCCC2CO)n1
InChIInChI=1S/C13H21FN4O/c1-2-15-13-16-8-11(14)12(17-13)18-7-5-3-4-6-10(18)9-19/h8,10,19H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyOEQZTGQNBKVZMI-UHFFFAOYSA-N
XLogP1.79
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol (CID 116640745) is [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol is CCNc1ncc(F)c(N2CCCCCC2CO)n1.
What is the InChIKey of [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol?
The InChIKey is OEQZTGQNBKVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-2-15-13-16-8-11(14)12(17-13)18-7-5-3-4-6-10(18)9-19/h8,10,19H,2-7,9H2,1H3,(H,15,16,17).
What are the key properties of [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol?
[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol has a molecular weight of 268.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol is sourced from PubChem (CID 116640745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).