tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate

C12H13Cl2N3O2 — CID 133054973

IUPACtert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C12H13Cl2N3O2/c1-6-5-17(11(18)19-12(2,3)4)9-7(6)8(13)15-10(14)16-9/h5H,1-4H3
InChIKeyNWYLNDZXRHAUDX-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.83
Rot. Bonds

About tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 133054973) has the molecular formula C12H13Cl2N3O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID133054973
Molecular FormulaC12H13Cl2N3O2
Molecular Weight302.16 g/mol
Exact Mass301.04
IUPAC Nametert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c2nc(Cl)nc(Cl)c12
InChIInChI=1S/C12H13Cl2N3O2/c1-6-5-17(11(18)19-12(2,3)4)9-7(6)8(13)15-10(14)16-9/h5H,1-4H3
InChIKeyNWYLNDZXRHAUDX-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.83
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 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864
tert-butyl 7-chloro-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 130133313
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 7-chloro-4-[cyclopropyl(methyl)carbamoyl]-3-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 87606195
tert-butyl 4-bromo-3-chloro-5,7-dimethylindole-1-carboxylate
CID 169209538
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 133054973) is tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2nc(Cl)nc(Cl)c12.
What is the InChIKey of tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is NWYLNDZXRHAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2/c1-6-5-17(11(18)19-12(2,3)4)9-7(6)8(13)15-10(14)16-9/h5H,1-4H3.
What are the key properties of tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 3.83, 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-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 133054973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).