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

C13H17F2N3O4 — CID 171808799

IUPACtert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOc1nc2c(c(OC(F)F)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17F2N3O4/c1-13(2,3)22-12(19)18-5-7-8(6-18)16-11(20-4)17-9(7)21-10(14)15/h10H,5-6H2,1-4H3
InChIKeyLRIXZRBCMIZOJV-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.34
Rot. Bonds3

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

tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 171808799) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID171808799
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Nametert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOc1nc2c(c(OC(F)F)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17F2N3O4/c1-13(2,3)22-12(19)18-5-7-8(6-18)16-11(20-4)17-9(7)21-10(14)15/h10H,5-6H2,1-4H3
InChIKeyLRIXZRBCMIZOJV-UHFFFAOYSA-N
XLogP2.34
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 171808799) is tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is COc1nc2c(c(OC(F)F)n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is LRIXZRBCMIZOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-13(2,3)22-12(19)18-5-7-8(6-18)16-11(20-4)17-9(7)21-10(14)15/h10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(difluoromethoxy)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 171808799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).