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

C11H15ClFN3 — CID 79075253

IUPAC1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane
SMILESCC1CCCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C11H15ClFN3/c1-8-3-2-5-16(6-4-8)10-9(13)7-14-11(12)15-10/h7-8H,2-6H2,1H3
InChIKeyIKAIMJGZQGMXCY-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.90
Rot. Bonds1

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

1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane (PubChem CID 79075253) has the molecular formula C11H15ClFN3 and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane.

Molecular Properties

Compound Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane
PubChem CID79075253
Molecular FormulaC11H15ClFN3
Molecular Weight243.71 g/mol
Exact Mass243.09
IUPAC Name1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane
SMILESCC1CCCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C11H15ClFN3/c1-8-3-2-5-16(6-4-8)10-9(13)7-14-11(12)15-10/h7-8H,2-6H2,1H3
InChIKeyIKAIMJGZQGMXCY-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane?
The IUPAC name of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane (CID 79075253) is 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane.
What is the SMILES notation for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane?
The canonical SMILES for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane is CC1CCCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane?
The InChIKey is IKAIMJGZQGMXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3/c1-8-3-2-5-16(6-4-8)10-9(13)7-14-11(12)15-10/h7-8H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane?
1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane has a molecular weight of 243.71 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluoropyrimidin-4-yl)-4-methylazepane is sourced from PubChem (CID 79075253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).