tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate

C11H11Cl2N3O2 — CID 91663887

IUPACtert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(12)14-9(13)15-8(6)16/h4-5H,1-3H3
InChIKeyVLWHADKTLVXEID-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.52
Rot. Bonds

About tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 91663887) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID91663887
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Nametert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(12)14-9(13)15-8(6)16/h4-5H,1-3H3
InChIKeyVLWHADKTLVXEID-UHFFFAOYSA-N
XLogP3.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 4-bromopyrrolo[2,3-b]pyridine-1-carboxylate
CID 58298320
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 91663887) is tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)n1ccc2c(Cl)nc(Cl)nc21.
What is the InChIKey of tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is VLWHADKTLVXEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(12)14-9(13)15-8(6)16/h4-5H,1-3H3.
What are the key properties of tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 288.13 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 91663887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).