2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde

C15H9ClF3N3O3 — CID 67453055

IUPAC2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde
SMILESO=Cn1ccc2nc(Cl)n(-c3ccc(OCC(F)(F)F)cc3)c(=O)c21
InChIInChI=1S/C15H9ClF3N3O3/c16-14-20-11-5-6-21(8-23)12(11)13(24)22(14)9-1-3-10(4-2-9)25-7-15(17,18)19/h1-6,8H,7H2
InChIKeyFDWRRZWTEPPEJG-UHFFFAOYSA-N
MW371.70 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde

2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde (PubChem CID 67453055) has the molecular formula C15H9ClF3N3O3 and a molecular weight of 371.70 g/mol. Its IUPAC name is 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde
PubChem CID67453055
Molecular FormulaC15H9ClF3N3O3
Molecular Weight371.70 g/mol
Exact Mass371.03
IUPAC Name2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde
SMILESO=Cn1ccc2nc(Cl)n(-c3ccc(OCC(F)(F)F)cc3)c(=O)c21
InChIInChI=1S/C15H9ClF3N3O3/c16-14-20-11-5-6-21(8-23)12(11)13(24)22(14)9-1-3-10(4-2-9)25-7-15(17,18)19/h1-6,8H,7H2
InChIKeyFDWRRZWTEPPEJG-UHFFFAOYSA-N
XLogP2.82
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.70
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde (CID 67453055) is 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde is O=Cn1ccc2nc(Cl)n(-c3ccc(OCC(F)(F)F)cc3)c(=O)c21.
What is the InChIKey of 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde?
The InChIKey is FDWRRZWTEPPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O3/c16-14-20-11-5-6-21(8-23)12(11)13(24)22(14)9-1-3-10(4-2-9)25-7-15(17,18)19/h1-6,8H,7H2.
What are the key properties of 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde?
2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde has a molecular weight of 371.70 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 67453055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).