7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C10H12FN3O — CID 146312110

IUPAC7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)n1cc(F)c2c(=O)[nH]cnc21
InChIInChI=1S/C10H12FN3O/c1-10(2,3)14-4-6(11)7-8(14)12-5-13-9(7)15/h4-5H,1-3H3,(H,12,13,15)
InChIKeyZQYZRNOBDQGSQR-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.62
Rot. Bonds

About 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146312110) has the molecular formula C10H12FN3O and a molecular weight of 209.22 g/mol. Its IUPAC name is 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146312110
Molecular FormulaC10H12FN3O
Molecular Weight209.22 g/mol
Exact Mass209.10
IUPAC Name7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)n1cc(F)c2c(=O)[nH]cnc21
InChIInChI=1S/C10H12FN3O/c1-10(2,3)14-4-6(11)7-8(14)12-5-13-9(7)15/h4-5H,1-3H3,(H,12,13,15)
InChIKeyZQYZRNOBDQGSQR-UHFFFAOYSA-N
XLogP1.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146312110) is 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(C)n1cc(F)c2c(=O)[nH]cnc21.
What is the InChIKey of 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZQYZRNOBDQGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O/c1-10(2,3)14-4-6(11)7-8(14)12-5-13-9(7)15/h4-5H,1-3H3,(H,12,13,15).
What are the key properties of 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 209.22 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146312110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).