4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine

C16H14Cl2N4O — CID 118576632

IUPAC4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCn1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H14Cl2N4O/c1-2-22-5-3-11-14(22)13(21-16(19)20-11)12-8-4-6-23-15(8)10(18)7-9(12)17/h3,5,7H,2,4,6H2,1H3,(H2,19,20,21)
InChIKeyVDWMFKFCQJHRDS-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.94
Rot. Bonds2

About 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine

4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 118576632) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID118576632
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCn1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21
InChIInChI=1S/C16H14Cl2N4O/c1-2-22-5-3-11-14(22)13(21-16(19)20-11)12-8-4-6-23-15(8)10(18)7-9(12)17/h3,5,7H,2,4,6H2,1H3,(H2,19,20,21)
InChIKeyVDWMFKFCQJHRDS-UHFFFAOYSA-N
XLogP3.94
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine (CID 118576632) is 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine is CCn1ccc2nc(N)nc(-c3c(Cl)cc(Cl)c4c3CCO4)c21.
What is the InChIKey of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is VDWMFKFCQJHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c1-2-22-5-3-11-14(22)13(21-16(19)20-11)12-8-4-6-23-15(8)10(18)7-9(12)17/h3,5,7H,2,4,6H2,1H3,(H2,19,20,21).
What are the key properties of 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine?
4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 349.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5-ethylpyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 118576632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).