methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate

C12H12F3N3O3 — CID 110429817

IUPACmethyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate
SMILESCOC(=O)C(C)n1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C12H12F3N3O3/c1-5-4-7-8(16-5)17-11(12(13,14)15)18(9(7)19)6(2)10(20)21-3/h4,6,16H,1-3H3
InChIKeyMNEJWSULUBUMIE-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.79
Rot. Bonds2

About methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate

methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 110429817) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID110429817
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Namemethyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate
SMILESCOC(=O)C(C)n1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O
InChIInChI=1S/C12H12F3N3O3/c1-5-4-7-8(16-5)17-11(12(13,14)15)18(9(7)19)6(2)10(20)21-3/h4,6,16H,1-3H3
InChIKeyMNEJWSULUBUMIE-UHFFFAOYSA-N
XLogP1.79
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate (CID 110429817) is methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate is COC(=O)C(C)n1c(C(F)(F)F)nc2[nH]c(C)cc2c1=O.
What is the InChIKey of methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is MNEJWSULUBUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-5-4-7-8(16-5)17-11(12(13,14)15)18(9(7)19)6(2)10(20)21-3/h4,6,16H,1-3H3.
What are the key properties of methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate?
methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 303.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-4-oxo-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 110429817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).