6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

C9H8F3N3O — CID 110429642

IUPAC6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CC(F)(F)F)cnc2[nH]1
InChIInChI=1S/C9H8F3N3O/c1-5-2-6-7(14-5)13-4-15(8(6)16)3-9(10,11)12/h2,4,14H,3H2,1H3
InChIKeyCTSHWVWDHHIGTG-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.60
Rot. Bonds1

About 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one

6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429642) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429642
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CC(F)(F)F)cnc2[nH]1
InChIInChI=1S/C9H8F3N3O/c1-5-2-6-7(14-5)13-4-15(8(6)16)3-9(10,11)12/h2,4,14H,3H2,1H3
InChIKeyCTSHWVWDHHIGTG-UHFFFAOYSA-N
XLogP1.60
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429642) is 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CC(F)(F)F)cnc2[nH]1.
What is the InChIKey of 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CTSHWVWDHHIGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-5-2-6-7(14-5)13-4-15(8(6)16)3-9(10,11)12/h2,4,14H,3H2,1H3.
What are the key properties of 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 231.18 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).