2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C9H6F3N3O2 — CID 82664931

IUPAC2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCc1ncc2[nH]c(C(F)(F)F)c(C(=O)O)c2n1
InChIInChI=1S/C9H6F3N3O2/c1-3-13-2-4-6(14-3)5(8(16)17)7(15-4)9(10,11)12/h2,15H,1H3,(H,16,17)
InChIKeyMDECMSULAFMBGG-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.98
Rot. Bonds1

About 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 82664931) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID82664931
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCc1ncc2[nH]c(C(F)(F)F)c(C(=O)O)c2n1
InChIInChI=1S/C9H6F3N3O2/c1-3-13-2-4-6(14-3)5(8(16)17)7(15-4)9(10,11)12/h2,15H,1H3,(H,16,17)
InChIKeyMDECMSULAFMBGG-UHFFFAOYSA-N
XLogP1.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 82664931) is 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is Cc1ncc2[nH]c(C(F)(F)F)c(C(=O)O)c2n1.
What is the InChIKey of 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is MDECMSULAFMBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c1-3-13-2-4-6(14-3)5(8(16)17)7(15-4)9(10,11)12/h2,15H,1H3,(H,16,17).
What are the key properties of 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 245.16 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 82664931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).