(2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane

C12H17ClFN3 — CID 86607464

IUPAC(2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane
SMILESC[C@H]1CCC[C@H](C)N(c2ncnc(Cl)c2F)C1
InChIInChI=1S/C12H17ClFN3/c1-8-4-3-5-9(2)17(6-8)12-10(14)11(13)15-7-16-12/h7-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyKXZJPIBZURSBLW-IUCAKERBSA-N
MW257.74 g/mol
LogP3.28
Rot. Bonds1

About (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane

(2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane (PubChem CID 86607464) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane.

Molecular Properties

Compound Name(2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane
PubChem CID86607464
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name(2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane
SMILESC[C@H]1CCC[C@H](C)N(c2ncnc(Cl)c2F)C1
InChIInChI=1S/C12H17ClFN3/c1-8-4-3-5-9(2)17(6-8)12-10(14)11(13)15-7-16-12/h7-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyKXZJPIBZURSBLW-IUCAKERBSA-N
XLogP3.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane?
The IUPAC name of (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane (CID 86607464) is (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane.
What is the SMILES notation for (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane?
The canonical SMILES for (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane is C[C@H]1CCC[C@H](C)N(c2ncnc(Cl)c2F)C1.
What is the InChIKey of (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane?
The InChIKey is KXZJPIBZURSBLW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-8-4-3-5-9(2)17(6-8)12-10(14)11(13)15-7-16-12/h7-9H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane?
(2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane has a molecular weight of 257.74 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1-(6-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylazepane is sourced from PubChem (CID 86607464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).