tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate

C11H11Cl2N3O2 — CID 71304622

IUPACtert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(16)8(12)15-9(13)14-6/h4-5H,1-3H3
InChIKeyKQVURGSYPAAJEE-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.52
Rot. Bonds

About tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate

tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate (PubChem CID 71304622) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
PubChem CID71304622
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Nametert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(16)8(12)15-9(13)14-6/h4-5H,1-3H3
InChIKeyKQVURGSYPAAJEE-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

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Related Compounds

tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
CID 91274571
tert-butyl 6,7-dichlorobenzimidazole-1-carboxylate
CID 69432928
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 136602521
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate (CID 71304622) is tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate is CC(C)(C)OC(=O)n1ccc2nc(Cl)nc(Cl)c21.
What is the InChIKey of tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate?
The InChIKey is KQVURGSYPAAJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2/c1-11(2,3)18-10(17)16-5-4-6-7(16)8(12)15-9(13)14-6/h4-5H,1-3H3.
What are the key properties of tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate?
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-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[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71304622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).