2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C20H21BrN2O3 — CID 18768624

IUPAC2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCc1ccc(CN2CC(CC(=O)O)CN(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H21BrN2O3/c1-14-2-4-15(5-3-14)11-22-12-16(10-19(24)25)13-23(20(22)26)18-8-6-17(21)7-9-18/h2-9,16H,10-13H2,1H3,(H,24,25)
InChIKeyGFNVIJQEXGLTFA-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.29
Rot. Bonds5

About 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768624) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID18768624
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESCc1ccc(CN2CC(CC(=O)O)CN(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H21BrN2O3/c1-14-2-4-15(5-3-14)11-22-12-16(10-19(24)25)13-23(20(22)26)18-8-6-17(21)7-9-18/h2-9,16H,10-13H2,1H3,(H,24,25)
InChIKeyGFNVIJQEXGLTFA-UHFFFAOYSA-N
XLogP4.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 18768624) is 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(CN2CC(CC(=O)O)CN(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is GFNVIJQEXGLTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-14-2-4-15(5-3-14)11-22-12-16(10-19(24)25)13-23(20(22)26)18-8-6-17(21)7-9-18/h2-9,16H,10-13H2,1H3,(H,24,25).
What are the key properties of 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 417.30 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).