2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C20H17BClN3O2 — CID 90112126

IUPAC2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESOB1OCc2cc(Nc3nc(-c4cccc(Cl)c4)nc4c3CCC4)ccc21
InChIInChI=1S/C20H17BClN3O2/c22-14-4-1-3-12(9-14)19-24-18-6-2-5-16(18)20(25-19)23-15-7-8-17-13(10-15)11-27-21(17)26/h1,3-4,7-10,26H,2,5-6,11H2,(H,23,24,25)
InChIKeySHFXLWUZOLABNF-UHFFFAOYSA-N
MW377.64 g/mol
LogP3.25
Rot. Bonds3

About 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 90112126) has the molecular formula C20H17BClN3O2 and a molecular weight of 377.64 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID90112126
Molecular FormulaC20H17BClN3O2
Molecular Weight377.64 g/mol
Exact Mass377.11
IUPAC Name2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESOB1OCc2cc(Nc3nc(-c4cccc(Cl)c4)nc4c3CCC4)ccc21
InChIInChI=1S/C20H17BClN3O2/c22-14-4-1-3-12(9-14)19-24-18-6-2-5-16(18)20(25-19)23-15-7-8-17-13(10-15)11-27-21(17)26/h1,3-4,7-10,26H,2,5-6,11H2,(H,23,24,25)
InChIKeySHFXLWUZOLABNF-UHFFFAOYSA-N
XLogP3.25
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 90112126) is 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is OB1OCc2cc(Nc3nc(-c4cccc(Cl)c4)nc4c3CCC4)ccc21.
What is the InChIKey of 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is SHFXLWUZOLABNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BClN3O2/c22-14-4-1-3-12(9-14)19-24-18-6-2-5-16(18)20(25-19)23-15-7-8-17-13(10-15)11-27-21(17)26/h1,3-4,7-10,26H,2,5-6,11H2,(H,23,24,25).
What are the key properties of 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 377.64 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 90112126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).