2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde

C15H9ClF3N3O2 — CID 129227192

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
SMILESO=CCn1cnc2[nH]cc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C15H9ClF3N3O2/c16-11-2-1-8(5-10(11)15(17,18)19)9-6-20-13-12(9)14(24)22(3-4-23)7-21-13/h1-2,4-7,20H,3H2
InChIKeyHEEJTVPQALCUKC-UHFFFAOYSA-N
MW355.70 g/mol
LogP3.26
Rot. Bonds3

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde (PubChem CID 129227192) has the molecular formula C15H9ClF3N3O2 and a molecular weight of 355.70 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
PubChem CID129227192
Molecular FormulaC15H9ClF3N3O2
Molecular Weight355.70 g/mol
Exact Mass355.03
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
SMILESO=CCn1cnc2[nH]cc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O
InChIInChI=1S/C15H9ClF3N3O2/c16-11-2-1-8(5-10(11)15(17,18)19)9-6-20-13-12(9)14(24)22(3-4-23)7-21-13/h1-2,4-7,20H,3H2
InChIKeyHEEJTVPQALCUKC-UHFFFAOYSA-N
XLogP3.26
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde (CID 129227192) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde is O=CCn1cnc2[nH]cc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The InChIKey is HEEJTVPQALCUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2/c16-11-2-1-8(5-10(11)15(17,18)19)9-6-20-13-12(9)14(24)22(3-4-23)7-21-13/h1-2,4-7,20H,3H2.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde has a molecular weight of 355.70 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde is sourced from PubChem (CID 129227192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).