tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C12H16ClN3O2 — CID 83844803

IUPACtert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H16ClN3O2/c1-7-8-5-16(11(17)18-12(2,3)4)6-9(8)15-10(13)14-7/h5-6H2,1-4H3
InChIKeyAPOUPAWFTKVVJZ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 83844803) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID83844803
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nametert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCc1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H16ClN3O2/c1-7-8-5-16(11(17)18-12(2,3)4)6-9(8)15-10(13)14-7/h5-6H2,1-4H3
InChIKeyAPOUPAWFTKVVJZ-UHFFFAOYSA-N
XLogP2.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 83844803) is tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is APOUPAWFTKVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-7-8-5-16(11(17)18-12(2,3)4)6-9(8)15-10(13)14-7/h5-6H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 83844803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).