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

C13H18ClN3O — CID 80720378

IUPAC6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1NC1CC2CCC1O2
InChIInChI=1S/C13H18ClN3O/c1-7(2)11-12(14)15-6-16-13(11)17-9-5-8-3-4-10(9)18-8/h6-10H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyKEQUFEFNCAGWSN-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.99
Rot. Bonds3

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

6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine (PubChem CID 80720378) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine
PubChem CID80720378
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1NC1CC2CCC1O2
InChIInChI=1S/C13H18ClN3O/c1-7(2)11-12(14)15-6-16-13(11)17-9-5-8-3-4-10(9)18-8/h6-10H,3-5H2,1-2H3,(H,15,16,17)
InChIKeyKEQUFEFNCAGWSN-UHFFFAOYSA-N
XLogP2.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine (CID 80720378) is 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine is CC(C)c1c(Cl)ncnc1NC1CC2CCC1O2.
What is the InChIKey of 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is KEQUFEFNCAGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-7(2)11-12(14)15-6-16-13(11)17-9-5-8-3-4-10(9)18-8/h6-10H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine?
6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 267.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80720378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).