1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane

C12H17ClFN3 — CID 59341131

IUPAC1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane
SMILESCCC1CCCCCN1c1ncnc(Cl)c1F
InChIInChI=1S/C12H17ClFN3/c1-2-9-6-4-3-5-7-17(9)12-10(14)11(13)15-8-16-12/h8-9H,2-7H2,1H3
InChIKeyZLJNTIWUILQABT-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.43
Rot. Bonds2

About 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane

1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane (PubChem CID 59341131) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane.

Molecular Properties

Compound Name1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane
PubChem CID59341131
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane
SMILESCCC1CCCCCN1c1ncnc(Cl)c1F
InChIInChI=1S/C12H17ClFN3/c1-2-9-6-4-3-5-7-17(9)12-10(14)11(13)15-8-16-12/h8-9H,2-7H2,1H3
InChIKeyZLJNTIWUILQABT-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane?
The IUPAC name of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane (CID 59341131) is 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane.
What is the SMILES notation for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane?
The canonical SMILES for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane is CCC1CCCCCN1c1ncnc(Cl)c1F.
What is the InChIKey of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane?
The InChIKey is ZLJNTIWUILQABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-2-9-6-4-3-5-7-17(9)12-10(14)11(13)15-8-16-12/h8-9H,2-7H2,1H3.
What are the key properties of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane?
1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane has a molecular weight of 257.74 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-ethylazepane is sourced from PubChem (CID 59341131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).