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

C12H17ClFN3 — CID 59341137

IUPAC1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane
SMILESCC1CCC(C)N(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C12H17ClFN3/c1-8-3-4-9(2)17(6-5-8)12-10(14)11(13)15-7-16-12/h7-9H,3-6H2,1-2H3
InChIKeySLXACKDBHVGRMN-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.28
Rot. Bonds1

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

1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane (PubChem CID 59341137) 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)-2,5-dimethylazepane.

Molecular Properties

Compound Name1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane
PubChem CID59341137
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane
SMILESCC1CCC(C)N(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C12H17ClFN3/c1-8-3-4-9(2)17(6-5-8)12-10(14)11(13)15-7-16-12/h7-9H,3-6H2,1-2H3
InChIKeySLXACKDBHVGRMN-UHFFFAOYSA-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 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane?
The IUPAC name of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane (CID 59341137) is 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane.
What is the SMILES notation for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane?
The canonical SMILES for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane is CC1CCC(C)N(c2ncnc(Cl)c2F)CC1.
What is the InChIKey of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane?
The InChIKey is SLXACKDBHVGRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-8-3-4-9(2)17(6-5-8)12-10(14)11(13)15-7-16-12/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane?
1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-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 1-(6-chloro-5-fluoropyrimidin-4-yl)-2,5-dimethylazepane is sourced from PubChem (CID 59341137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).