2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine

C11H13ClFN3O — CID 86667430

IUPAC2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1N[C@H]1CCC[C@]2(CO2)C1
InChIInChI=1S/C11H13ClFN3O/c12-10-14-5-8(13)9(16-10)15-7-2-1-3-11(4-7)6-17-11/h5,7H,1-4,6H2,(H,14,15,16)/t7-,11+/m0/s1
InChIKeyKAGZVHNMJFRQHW-WRWORJQWSA-N
MW257.70 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine

2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine (PubChem CID 86667430) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine
PubChem CID86667430
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine
SMILESFc1cnc(Cl)nc1N[C@H]1CCC[C@]2(CO2)C1
InChIInChI=1S/C11H13ClFN3O/c12-10-14-5-8(13)9(16-10)15-7-2-1-3-11(4-7)6-17-11/h5,7H,1-4,6H2,(H,14,15,16)/t7-,11+/m0/s1
InChIKeyKAGZVHNMJFRQHW-WRWORJQWSA-N
XLogP2.39
TPSA50.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine (CID 86667430) is 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine is Fc1cnc(Cl)nc1N[C@H]1CCC[C@]2(CO2)C1.
What is the InChIKey of 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine?
The InChIKey is KAGZVHNMJFRQHW-WRWORJQWSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c12-10-14-5-8(13)9(16-10)15-7-2-1-3-11(4-7)6-17-11/h5,7H,1-4,6H2,(H,14,15,16)/t7-,11+/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine has a molecular weight of 257.70 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(3R,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 86667430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).