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

C10H10F3N3O — CID 110429662

IUPAC2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CC(F)(F)F)c(C)nc2[nH]1
InChIInChI=1S/C10H10F3N3O/c1-5-3-7-8(14-5)15-6(2)16(9(7)17)4-10(11,12)13/h3,14H,4H2,1-2H3
InChIKeyBXIMSJYFXSVTOO-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.90
Rot. Bonds1

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

2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429662) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429662
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(CC(F)(F)F)c(C)nc2[nH]1
InChIInChI=1S/C10H10F3N3O/c1-5-3-7-8(14-5)15-6(2)16(9(7)17)4-10(11,12)13/h3,14H,4H2,1-2H3
InChIKeyBXIMSJYFXSVTOO-UHFFFAOYSA-N
XLogP1.90
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429662) is 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(CC(F)(F)F)c(C)nc2[nH]1.
What is the InChIKey of 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BXIMSJYFXSVTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-5-3-7-8(14-5)15-6(2)16(9(7)17)4-10(11,12)13/h3,14H,4H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 245.20 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).