6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one

C15H13FN4O — CID 176676584

IUPAC6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
SMILESCc1ncc(F)c(Nc2ccc3c(c2)C2CC2NC3=O)n1
InChIInChI=1S/C15H13FN4O/c1-7-17-6-12(16)14(18-7)19-8-2-3-9-10(4-8)11-5-13(11)20-15(9)21/h2-4,6,11,13H,5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyRPAMXELJSIAJLU-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.27
Rot. Bonds2

About 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one

6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one (PubChem CID 176676584) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one.

Molecular Properties

Compound Name6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
PubChem CID176676584
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one
SMILESCc1ncc(F)c(Nc2ccc3c(c2)C2CC2NC3=O)n1
InChIInChI=1S/C15H13FN4O/c1-7-17-6-12(16)14(18-7)19-8-2-3-9-10(4-8)11-5-13(11)20-15(9)21/h2-4,6,11,13H,5H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyRPAMXELJSIAJLU-UHFFFAOYSA-N
XLogP2.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one?
The IUPAC name of 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one (CID 176676584) is 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one.
What is the SMILES notation for 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one?
The canonical SMILES for 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one is Cc1ncc(F)c(Nc2ccc3c(c2)C2CC2NC3=O)n1.
What is the InChIKey of 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one?
The InChIKey is RPAMXELJSIAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c1-7-17-6-12(16)14(18-7)19-8-2-3-9-10(4-8)11-5-13(11)20-15(9)21/h2-4,6,11,13H,5H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one?
6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one has a molecular weight of 284.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-1,1a,2,7b-tetrahydrocyclopropa[c]isoquinolin-3-one is sourced from PubChem (CID 176676584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).