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

C9H8F3N3O — CID 110429643

IUPAC3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C)c(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C9H8F3N3O/c1-4-3-5-6(13-4)14-8(9(10,11)12)15(2)7(5)16/h3,13H,1-2H3
InChIKeySWRMYAJZSMZQIK-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.59
Rot. Bonds

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

3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 110429643) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID110429643
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(C)c(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C9H8F3N3O/c1-4-3-5-6(13-4)14-8(9(10,11)12)15(2)7(5)16/h3,13H,1-2H3
InChIKeySWRMYAJZSMZQIK-UHFFFAOYSA-N
XLogP1.59
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 110429643) is 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(C)c(C(F)(F)F)nc2[nH]1.
What is the InChIKey of 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is SWRMYAJZSMZQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c1-4-3-5-6(13-4)14-8(9(10,11)12)15(2)7(5)16/h3,13H,1-2H3.
What are the key properties of 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 231.18 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).