[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid

C13H21BN4O2 — CID 123308397

IUPAC[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1
InChIInChI=1S/C13H21BN4O2/c1-9-7-10(19)12-11(9)13(16-8-15-12)17-3-5-18(6-4-17)14(2)20/h8-10,19-20H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyXJLLBKLOHXAGGR-NXEZZACHSA-N
MW276.15 g/mol
LogP0.25
Rot. Bonds2

About [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid

[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid (PubChem CID 123308397) has the molecular formula C13H21BN4O2 and a molecular weight of 276.15 g/mol. Its IUPAC name is [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid
PubChem CID123308397
Molecular FormulaC13H21BN4O2
Molecular Weight276.15 g/mol
Exact Mass276.18
IUPAC Name[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1
InChIInChI=1S/C13H21BN4O2/c1-9-7-10(19)12-11(9)13(16-8-15-12)17-3-5-18(6-4-17)14(2)20/h8-10,19-20H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyXJLLBKLOHXAGGR-NXEZZACHSA-N
XLogP0.25
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid (CID 123308397) is [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1.
What is the InChIKey of [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid?
The InChIKey is XJLLBKLOHXAGGR-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21BN4O2/c1-9-7-10(19)12-11(9)13(16-8-15-12)17-3-5-18(6-4-17)14(2)20/h8-10,19-20H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid?
[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid has a molecular weight of 276.15 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 123308397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).