1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone

C16H12Cl2N4O2 — CID 118587688

IUPAC1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H12Cl2N4O2/c1-7(23)22-4-2-11-14(22)13(21-16(19)20-11)12-8-3-5-24-15(8)10(18)6-9(12)17/h2,4,6H,3,5H2,1H3,(H2,19,20,21)
InChIKeyMISIAJQTMLIWEJ-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.58
Rot. Bonds1

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

1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 118587688) has the molecular formula C16H12Cl2N4O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID118587688
Molecular FormulaC16H12Cl2N4O2
Molecular Weight363.20 g/mol
Exact Mass362.03
IUPAC Name1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone
SMILESCC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H12Cl2N4O2/c1-7(23)22-4-2-11-14(22)13(21-16(19)20-11)12-8-3-5-24-15(8)10(18)6-9(12)17/h2,4,6H,3,5H2,1H3,(H2,19,20,21)
InChIKeyMISIAJQTMLIWEJ-UHFFFAOYSA-N
XLogP3.58
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone (CID 118587688) is 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone is CC(=O)n1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.
What is the InChIKey of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is MISIAJQTMLIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2/c1-7(23)22-4-2-11-14(22)13(21-16(19)20-11)12-8-3-5-24-15(8)10(18)6-9(12)17/h2,4,6H,3,5H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone?
1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 363.20 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 118587688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).