ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C17H16Cl2N4O3 — CID 59275937

IUPACethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c2C1
InChIInChI=1S/C17H16Cl2N4O3/c1-2-25-17(24)23-6-9-12(7-23)21-16(20)22-14(9)13-8-3-4-26-15(8)11(19)5-10(13)18/h5H,2-4,6-7H2,1H3,(H2,20,21,22)
InChIKeyGDMJZKHRYCCGCV-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.44
Rot. Bonds2

About ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 59275937) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID59275937
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Nameethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c2C1
InChIInChI=1S/C17H16Cl2N4O3/c1-2-25-17(24)23-6-9-12(7-23)21-16(20)22-14(9)13-8-3-4-26-15(8)11(19)5-10(13)18/h5H,2-4,6-7H2,1H3,(H2,20,21,22)
InChIKeyGDMJZKHRYCCGCV-UHFFFAOYSA-N
XLogP3.44
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 59275937) is ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c2C1.
What is the InChIKey of ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GDMJZKHRYCCGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c1-2-25-17(24)23-6-9-12(7-23)21-16(20)22-14(9)13-8-3-4-26-15(8)11(19)5-10(13)18/h5H,2-4,6-7H2,1H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59275937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).