2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid

C20H14Br2ClN3O5 — CID 135928891

IUPAC2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(-c2c(Br)cccc2Br)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H14Br2ClN3O5/c21-11-5-3-6-12(22)15(11)17-25-19(30)16(18(29)24-8-14(27)28)20(31)26(17)9-10-4-1-2-7-13(10)23/h1-7,30H,8-9H2,(H,24,29)(H,27,28)
InChIKeyZPDSASBWRDRHQI-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.66
Rot. Bonds6

About 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 135928891) has the molecular formula C20H14Br2ClN3O5 and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID135928891
Molecular FormulaC20H14Br2ClN3O5
Molecular Weight571.61 g/mol
Exact Mass568.90
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(-c2c(Br)cccc2Br)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C20H14Br2ClN3O5/c21-11-5-3-6-12(22)15(11)17-25-19(30)16(18(29)24-8-14(27)28)20(31)26(17)9-10-4-1-2-7-13(10)23/h1-7,30H,8-9H2,(H,24,29)(H,27,28)
InChIKeyZPDSASBWRDRHQI-UHFFFAOYSA-N
XLogP3.66
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-2-(2-chloro-6-phenylphenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928889
2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928996
2-[[1-benzyl-4-hydroxy-6-oxo-2-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 135929042
2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(pyridin-4-ylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
CID 58238073
2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 135914602
2-[[6-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739149
2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831833
(4-chlorophenyl)methanamine;2-[[1-[(2-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylcarbamoyl]-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 67105909
2-[[2-[(2-chlorophenyl)methyl]-6-(3,5-difluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739138
2-[[1-[(2-chlorophenyl)methyl]-5-[(2-chlorophenyl)methylcarbamoyl]-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetate
CID 58237987
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid (CID 135928891) is 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)nc(-c2c(Br)cccc2Br)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is ZPDSASBWRDRHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2ClN3O5/c21-11-5-3-6-12(22)15(11)17-25-19(30)16(18(29)24-8-14(27)28)20(31)26(17)9-10-4-1-2-7-13(10)23/h1-7,30H,8-9H2,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 571.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 135928891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).