5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one

C15H13ClN4O — CID 171660626

IUPAC5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one
SMILESNc1ncc(Cl)c(-c2ccc3c(c2)C2(CCC2)NC3=O)n1
InChIInChI=1S/C15H13ClN4O/c16-11-7-18-14(17)19-12(11)8-2-3-9-10(6-8)15(4-1-5-15)20-13(9)21/h2-3,6-7H,1,4-5H2,(H,20,21)(H2,17,18,19)
InChIKeyRIDNYHAIHPZKGW-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.50
Rot. Bonds1

About 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one

5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one (PubChem CID 171660626) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one.

Molecular Properties

Compound Name5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one
PubChem CID171660626
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one
SMILESNc1ncc(Cl)c(-c2ccc3c(c2)C2(CCC2)NC3=O)n1
InChIInChI=1S/C15H13ClN4O/c16-11-7-18-14(17)19-12(11)8-2-3-9-10(6-8)15(4-1-5-15)20-13(9)21/h2-3,6-7H,1,4-5H2,(H,20,21)(H2,17,18,19)
InChIKeyRIDNYHAIHPZKGW-UHFFFAOYSA-N
XLogP2.50
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one?
The IUPAC name of 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one (CID 171660626) is 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one.
What is the SMILES notation for 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one?
The canonical SMILES for 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one is Nc1ncc(Cl)c(-c2ccc3c(c2)C2(CCC2)NC3=O)n1.
What is the InChIKey of 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one?
The InChIKey is RIDNYHAIHPZKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-11-7-18-14(17)19-12(11)8-2-3-9-10(6-8)15(4-1-5-15)20-13(9)21/h2-3,6-7H,1,4-5H2,(H,20,21)(H2,17,18,19).
What are the key properties of 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one?
5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one has a molecular weight of 300.75 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-chloropyrimidin-4-yl)spiro[2H-isoindole-3,1'-cyclobutane]-1-one is sourced from PubChem (CID 171660626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).