4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine

C7H3ClF3N3 — CID 88589202

IUPAC4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)C1=NCc2ncnc(Cl)c21
InChIInChI=1S/C7H3ClF3N3/c8-6-4-3(13-2-14-6)1-12-5(4)7(9,10)11/h2H,1H2
InChIKeyXSYNENIASYQBEA-UHFFFAOYSA-N
MW221.57 g/mol
LogP2.00
Rot. Bonds

About 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine

4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine (PubChem CID 88589202) has the molecular formula C7H3ClF3N3 and a molecular weight of 221.57 g/mol. Its IUPAC name is 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine
PubChem CID88589202
Molecular FormulaC7H3ClF3N3
Molecular Weight221.57 g/mol
Exact Mass221.00
IUPAC Name4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)C1=NCc2ncnc(Cl)c21
InChIInChI=1S/C7H3ClF3N3/c8-6-4-3(13-2-14-6)1-12-5(4)7(9,10)11/h2H,1H2
InChIKeyXSYNENIASYQBEA-UHFFFAOYSA-N
XLogP2.00
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine (CID 88589202) is 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)C1=NCc2ncnc(Cl)c21.
What is the InChIKey of 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is XSYNENIASYQBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3N3/c8-6-4-3(13-2-14-6)1-12-5(4)7(9,10)11/h2H,1H2.
What are the key properties of 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine?
4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 221.57 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 88589202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).