(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C9H9Cl2N3O — CID 118351904

IUPAC(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClc1ncc(Cl)c(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C9H9Cl2N3O/c10-7-2-12-9(11)13-8(7)14-3-6-1-5(14)4-15-6/h2,5-6H,1,3-4H2/t5-,6-/m0/s1
InChIKeyIATWYDXAPSUGFH-WDSKDSINSA-N
MW246.10 g/mol
LogP1.76
Rot. Bonds1

About (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 118351904) has the molecular formula C9H9Cl2N3O and a molecular weight of 246.10 g/mol. Its IUPAC name is (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID118351904
Molecular FormulaC9H9Cl2N3O
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESClc1ncc(Cl)c(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C9H9Cl2N3O/c10-7-2-12-9(11)13-8(7)14-3-6-1-5(14)4-15-6/h2,5-6H,1,3-4H2/t5-,6-/m0/s1
InChIKeyIATWYDXAPSUGFH-WDSKDSINSA-N
XLogP1.76
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S)-5-(2,6-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 169246358
5-(2,6-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131048767
5-(5-fluoropyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 121020713
(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129322117
5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131186257
5-[5-(bromomethyl)pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 130769881
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-2-amine
CID 131187094
(6S)-7-(2,5-dichloropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane
CID 172608426
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
CID 130769878
1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 170737393
(1R,4R)-5-pyridin-3-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 175860309
6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyridine-3-carbaldehyde
CID 130894479

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 118351904) is (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Clc1ncc(Cl)c(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is IATWYDXAPSUGFH-WDSKDSINSA-N. The full InChI is InChI=1S/C9H9Cl2N3O/c10-7-2-12-9(11)13-8(7)14-3-6-1-5(14)4-15-6/h2,5-6H,1,3-4H2/t5-,6-/m0/s1.
What are the key properties of (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 246.10 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118351904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).