[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid

C19H18BFN4O3 — CID 56839499

IUPAC[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccc(B(O)O)cc1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C19H18BFN4O3/c1-25(12-13-2-4-15(5-3-13)20(27)28)19-22-10-14(11-23-19)18(26)24-17-8-6-16(21)7-9-17/h2-11,27-28H,12H2,1H3,(H,24,26)
InChIKeyASWBTVXNCFSFOM-UHFFFAOYSA-N
MW380.19 g/mol
LogP1.18
Rot. Bonds6

About [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid

[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid (PubChem CID 56839499) has the molecular formula C19H18BFN4O3 and a molecular weight of 380.19 g/mol. Its IUPAC name is [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid
PubChem CID56839499
Molecular FormulaC19H18BFN4O3
Molecular Weight380.19 g/mol
Exact Mass380.15
IUPAC Name[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccc(B(O)O)cc1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C19H18BFN4O3/c1-25(12-13-2-4-15(5-3-13)20(27)28)19-22-10-14(11-23-19)18(26)24-17-8-6-16(21)7-9-17/h2-11,27-28H,12H2,1H3,(H,24,26)
InChIKeyASWBTVXNCFSFOM-UHFFFAOYSA-N
XLogP1.18
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 51.18
H-Bond Donors ≤ 53
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-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid (CID 56839499) is [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid is CN(Cc1ccc(B(O)O)cc1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid?
The InChIKey is ASWBTVXNCFSFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BFN4O3/c1-25(12-13-2-4-15(5-3-13)20(27)28)19-22-10-14(11-23-19)18(26)24-17-8-6-16(21)7-9-17/h2-11,27-28H,12H2,1H3,(H,24,26).
What are the key properties of [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid?
[4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid has a molecular weight of 380.19 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]-methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 56839499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).