6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

C12H16ClN3O — CID 80721233

IUPAC6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCCc1c(Cl)ncnc1NC1CC2CCC1O2
InChIInChI=1S/C12H16ClN3O/c1-2-8-11(13)14-6-15-12(8)16-9-5-7-3-4-10(9)17-7/h6-7,9-10H,2-5H2,1H3,(H,14,15,16)
InChIKeyRXJFTIPFRIRIIQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.42
Rot. Bonds3

About 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (PubChem CID 80721233) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
PubChem CID80721233
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCCc1c(Cl)ncnc1NC1CC2CCC1O2
InChIInChI=1S/C12H16ClN3O/c1-2-8-11(13)14-6-15-12(8)16-9-5-7-3-4-10(9)17-7/h6-7,9-10H,2-5H2,1H3,(H,14,15,16)
InChIKeyRXJFTIPFRIRIIQ-UHFFFAOYSA-N
XLogP2.42
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (CID 80721233) is 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is CCc1c(Cl)ncnc1NC1CC2CCC1O2.
What is the InChIKey of 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The InChIKey is RXJFTIPFRIRIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-2-8-11(13)14-6-15-12(8)16-9-5-7-3-4-10(9)17-7/h6-7,9-10H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine has a molecular weight of 253.73 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 80721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).