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

C16H12Cl2N4O3 — CID 118576671

IUPACmethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCOC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H12Cl2N4O3/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17/h2,4,6H,3,5H2,1H3,(H2,19,20,21)
InChIKeyQDLIPAKZUQUARX-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.54
Rot. Bonds1

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

methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (PubChem CID 118576671) has the molecular formula C16H12Cl2N4O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
PubChem CID118576671
Molecular FormulaC16H12Cl2N4O3
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Namemethyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCOC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H12Cl2N4O3/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17/h2,4,6H,3,5H2,1H3,(H2,19,20,21)
InChIKeyQDLIPAKZUQUARX-UHFFFAOYSA-N
XLogP3.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (CID 118576671) is methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is COC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.
What is the InChIKey of methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The InChIKey is QDLIPAKZUQUARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3/c1-24-16(23)22-4-2-10-13(22)12(21-15(19)20-10)11-7-3-5-25-14(7)9(18)6-8(11)17/h2,4,6H,3,5H2,1H3,(H2,19,20,21).
What are the key properties of methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate has a molecular weight of 379.20 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118576671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).