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

C13H19ClN4O2 — CID 59493807

IUPACtert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN(C)c1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-6-8-9(7-18)15-11(14)16-10(8)17(4)5/h6-7H2,1-5H3
InChIKeyPBTBXMIQRJEUSQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.45
Rot. Bonds1

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

tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 59493807) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID59493807
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nametert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCN(C)c1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-6-8-9(7-18)15-11(14)16-10(8)17(4)5/h6-7H2,1-5H3
InChIKeyPBTBXMIQRJEUSQ-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 59493807) is tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CN(C)c1nc(Cl)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is PBTBXMIQRJEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-6-8-9(7-18)15-11(14)16-10(8)17(4)5/h6-7H2,1-5H3.
What are the key properties of tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(dimethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59493807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).