[4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid

C20H19BN2O7 — CID 140759393

IUPAC[4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid
SMILESCOC(=O)Oc1[nH]c(=O)n(Cc2ccc(B(O)O)cc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H19BN2O7/c1-29-20(26)30-17-16(11-13-5-3-2-4-6-13)18(24)23(19(25)22-17)12-14-7-9-15(10-8-14)21(27)28/h2-10,27-28H,11-12H2,1H3,(H,22,25)
InChIKeyZRKSXCGHTCJQJN-UHFFFAOYSA-N
MW410.19 g/mol
LogP0.00
Rot. Bonds6

About [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid

[4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid (PubChem CID 140759393) has the molecular formula C20H19BN2O7 and a molecular weight of 410.19 g/mol. Its IUPAC name is [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid
PubChem CID140759393
Molecular FormulaC20H19BN2O7
Molecular Weight410.19 g/mol
Exact Mass410.13
IUPAC Name[4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid
SMILESCOC(=O)Oc1[nH]c(=O)n(Cc2ccc(B(O)O)cc2)c(=O)c1Cc1ccccc1
InChIInChI=1S/C20H19BN2O7/c1-29-20(26)30-17-16(11-13-5-3-2-4-6-13)18(24)23(19(25)22-17)12-14-7-9-15(10-8-14)21(27)28/h2-10,27-28H,11-12H2,1H3,(H,22,25)
InChIKeyZRKSXCGHTCJQJN-UHFFFAOYSA-N
XLogP0.00
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid (CID 140759393) is [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid is COC(=O)Oc1[nH]c(=O)n(Cc2ccc(B(O)O)cc2)c(=O)c1Cc1ccccc1.
What is the InChIKey of [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid?
The InChIKey is ZRKSXCGHTCJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2O7/c1-29-20(26)30-17-16(11-13-5-3-2-4-6-13)18(24)23(19(25)22-17)12-14-7-9-15(10-8-14)21(27)28/h2-10,27-28H,11-12H2,1H3,(H,22,25).
What are the key properties of [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid?
[4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid has a molecular weight of 410.19 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-benzyl-6-methoxycarbonyloxy-2,4-dioxo-1H-pyrimidin-3-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 140759393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).