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

C11H15ClFN3 — CID 59341142

IUPAC1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane
SMILESCC1CCCCCN1c1ncnc(Cl)c1F
InChIInChI=1S/C11H15ClFN3/c1-8-5-3-2-4-6-16(8)11-9(13)10(12)14-7-15-11/h7-8H,2-6H2,1H3
InChIKeyPAOKWRWNPIVRMD-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.04
Rot. Bonds1

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

1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane (PubChem CID 59341142) has the molecular formula C11H15ClFN3 and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane.

Molecular Properties

Compound Name1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane
PubChem CID59341142
Molecular FormulaC11H15ClFN3
Molecular Weight243.71 g/mol
Exact Mass243.09
IUPAC Name1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane
SMILESCC1CCCCCN1c1ncnc(Cl)c1F
InChIInChI=1S/C11H15ClFN3/c1-8-5-3-2-4-6-16(8)11-9(13)10(12)14-7-15-11/h7-8H,2-6H2,1H3
InChIKeyPAOKWRWNPIVRMD-UHFFFAOYSA-N
XLogP3.04
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.04
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-methylazepane?
The IUPAC name of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane (CID 59341142) is 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane.
What is the SMILES notation for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane?
The canonical SMILES for 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane is CC1CCCCCN1c1ncnc(Cl)c1F.
What is the InChIKey of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane?
The InChIKey is PAOKWRWNPIVRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3/c1-8-5-3-2-4-6-16(8)11-9(13)10(12)14-7-15-11/h7-8H,2-6H2,1H3.
What are the key properties of 1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane?
1-(6-chloro-5-fluoropyrimidin-4-yl)-2-methylazepane has a molecular weight of 243.71 g/mol, XLogP of 3.04, 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-methylazepane is sourced from PubChem (CID 59341142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).