2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one

C14H12ClN5O2 — CID 156572682

IUPAC2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C14H12ClN5O2/c1-20-10-6-16-13(18-12(10)19-14(20)21)17-9-4-7-2-3-22-11(7)5-8(9)15/h4-6H,2-3H2,1H3,(H2,16,17,18,19,21)
InChIKeyNMESKQZHGLCVJW-UHFFFAOYSA-N
MW317.74 g/mol
LogP1.99
Rot. Bonds2

About 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one

2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one (PubChem CID 156572682) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one.

Molecular Properties

Compound Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one
PubChem CID156572682
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one
SMILESCn1c(=O)[nH]c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21
InChIInChI=1S/C14H12ClN5O2/c1-20-10-6-16-13(18-12(10)19-14(20)21)17-9-4-7-2-3-22-11(7)5-8(9)15/h4-6H,2-3H2,1H3,(H2,16,17,18,19,21)
InChIKeyNMESKQZHGLCVJW-UHFFFAOYSA-N
XLogP1.99
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one?
The IUPAC name of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one (CID 156572682) is 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one.
What is the SMILES notation for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one?
The canonical SMILES for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one is Cn1c(=O)[nH]c2nc(Nc3cc4c(cc3Cl)OCC4)ncc21.
What is the InChIKey of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one?
The InChIKey is NMESKQZHGLCVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-20-10-6-16-13(18-12(10)19-14(20)21)17-9-4-7-2-3-22-11(7)5-8(9)15/h4-6H,2-3H2,1H3,(H2,16,17,18,19,21).
What are the key properties of 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one?
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one has a molecular weight of 317.74 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9H-purin-8-one is sourced from PubChem (CID 156572682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).