[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C21H20BN7O4 — CID 145205218

IUPAC[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cccc2c1nnn2-c1nc(NCc2cccc(B(O)O)c2)c2c(n1)OCCC2
InChIInChI=1S/C21H20BN7O4/c23-18(30)14-6-2-8-16-17(14)27-28-29(16)21-25-19(15-7-3-9-33-20(15)26-21)24-11-12-4-1-5-13(10-12)22(31)32/h1-2,4-6,8,10,31-32H,3,7,9,11H2,(H2,23,30)(H,24,25,26)
InChIKeyINYFZIZDBKHTBQ-UHFFFAOYSA-N
MW445.25 g/mol
LogP-0.07
Rot. Bonds6

About [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205218) has the molecular formula C21H20BN7O4 and a molecular weight of 445.25 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205218
Molecular FormulaC21H20BN7O4
Molecular Weight445.25 g/mol
Exact Mass445.17
IUPAC Name[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cccc2c1nnn2-c1nc(NCc2cccc(B(O)O)c2)c2c(n1)OCCC2
InChIInChI=1S/C21H20BN7O4/c23-18(30)14-6-2-8-16-17(14)27-28-29(16)21-25-19(15-7-3-9-33-20(15)26-21)24-11-12-4-1-5-13(10-12)22(31)32/h1-2,4-6,8,10,31-32H,3,7,9,11H2,(H2,23,30)(H,24,25,26)
InChIKeyINYFZIZDBKHTBQ-UHFFFAOYSA-N
XLogP-0.07
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205218) is [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cccc2c1nnn2-c1nc(NCc2cccc(B(O)O)c2)c2c(n1)OCCC2.
What is the InChIKey of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is INYFZIZDBKHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN7O4/c23-18(30)14-6-2-8-16-17(14)27-28-29(16)21-25-19(15-7-3-9-33-20(15)26-21)24-11-12-4-1-5-13(10-12)22(31)32/h1-2,4-6,8,10,31-32H,3,7,9,11H2,(H2,23,30)(H,24,25,26).
What are the key properties of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 445.25 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).