2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid

C18H20BrN3O6 — CID 24831833

IUPAC2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCC(C)(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2Br)c1=O
InChIInChI=1S/C18H20BrN3O6/c1-18(2,3)22-16(27)13(14(25)20-8-12(23)24)15(26)21(17(22)28)9-10-6-4-5-7-11(10)19/h4-7,26H,8-9H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyUFKMSPJPCYGFHQ-UHFFFAOYSA-N
MW454.28 g/mol
LogP1.10
Rot. Bonds5

About 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24831833) has the molecular formula C18H20BrN3O6 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24831833
Molecular FormulaC18H20BrN3O6
Molecular Weight454.28 g/mol
Exact Mass453.05
IUPAC Name2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCC(C)(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2Br)c1=O
InChIInChI=1S/C18H20BrN3O6/c1-18(2,3)22-16(27)13(14(25)20-8-12(23)24)15(26)21(17(22)28)9-10-6-4-5-7-11(10)19/h4-7,26H,8-9H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyUFKMSPJPCYGFHQ-UHFFFAOYSA-N
XLogP1.10
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
2-[[4-hydroxy-1,3-bis(2-methylbutan-2-yl)-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 59313212
2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928891
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 24832001
2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 59313200
1-(2-bromophenyl)-3-[(4-tert-butylphenyl)methyl]-N-ethyl-4-hydroxy-2,6-dioxopyrimidine-5-carboxamide
CID 130351752
2-[[1-[(2-chlorophenyl)methyl]-2,4-dihydroxy-6-oxo-5-(pyridin-4-ylcarbamoyl)pyridine-3-carbonyl]amino]acetic acid
CID 58238073
2-[[5-(cyclohexylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
CID 58238111
1-[(2-bromophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 62876195
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
(4-chlorophenyl)methanamine;2-[[1-[(2-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylcarbamoyl]-4,6-dihydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 67105909

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 24831833) is 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is CC(C)(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)n(Cc2ccccc2Br)c1=O.
What is the InChIKey of 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is UFKMSPJPCYGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O6/c1-18(2,3)22-16(27)13(14(25)20-8-12(23)24)15(26)21(17(22)28)9-10-6-4-5-7-11(10)19/h4-7,26H,8-9H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 454.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24831833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).