N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C12H16ClFN4 — CID 59407055

IUPACN-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1nc(Cl)ncc1F)C2
InChIInChI=1S/C12H16ClFN4/c1-18-8-2-3-9(18)5-7(4-8)16-11-10(14)6-15-12(13)17-11/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyNHRPTLNHPXXCSL-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.31
Rot. Bonds2

About N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 59407055) has the molecular formula C12H16ClFN4 and a molecular weight of 270.74 g/mol. Its IUPAC name is N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID59407055
Molecular FormulaC12H16ClFN4
Molecular Weight270.74 g/mol
Exact Mass270.10
IUPAC NameN-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1nc(Cl)ncc1F)C2
InChIInChI=1S/C12H16ClFN4/c1-18-8-2-3-9(18)5-7(4-8)16-11-10(14)6-15-12(13)17-11/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKeyNHRPTLNHPXXCSL-UHFFFAOYSA-N
XLogP2.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 59407055) is N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1C2CCC1CC(Nc1nc(Cl)ncc1F)C2.
What is the InChIKey of N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NHRPTLNHPXXCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4/c1-18-8-2-3-9(18)5-7(4-8)16-11-10(14)6-15-12(13)17-11/h6-9H,2-5H2,1H3,(H,15,16,17).
What are the key properties of N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 270.74 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 59407055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).