2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde

C16H11ClF3N3O2 — CID 154954752

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
SMILESCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(=O)n(CC=O)cnc21
InChIInChI=1S/C16H11ClF3N3O2/c1-22-7-10(9-2-3-12(17)11(6-9)16(18,19)20)13-14(22)21-8-23(4-5-24)15(13)25/h2-3,5-8H,4H2,1H3
InChIKeyZQMLTZDCYBQECP-UHFFFAOYSA-N
MW369.73 g/mol
LogP3.27
Rot. Bonds3

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde (PubChem CID 154954752) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
PubChem CID154954752
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
SMILESCn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(=O)n(CC=O)cnc21
InChIInChI=1S/C16H11ClF3N3O2/c1-22-7-10(9-2-3-12(17)11(6-9)16(18,19)20)13-14(22)21-8-23(4-5-24)15(13)25/h2-3,5-8H,4H2,1H3
InChIKeyZQMLTZDCYBQECP-UHFFFAOYSA-N
XLogP3.27
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 129227192
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 129227765
2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
CID 117263455
5-(4-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 129227472
2-[5-(3-chloro-4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]acetaldehyde
CID 154954820
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 170054129
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 129218191
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-propan-2-ylpyridin-4-one
CID 12879388
2-[5-(4-chlorophenyl)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde
CID 154954680
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal
CID 129219225
7-(3-chloro-4-fluorophenyl)-3-ethyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219379

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde (CID 154954752) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde is Cn1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(=O)n(CC=O)cnc21.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
The InChIKey is ZQMLTZDCYBQECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c1-22-7-10(9-2-3-12(17)11(6-9)16(18,19)20)13-14(22)21-8-23(4-5-24)15(13)25/h2-3,5-8H,4H2,1H3.
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde has a molecular weight of 369.73 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetaldehyde is sourced from PubChem (CID 154954752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).