2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid

C20H15Cl2N3O5 — CID 135928996

IUPAC2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(-c2c(Cl)cccc2Cl)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H15Cl2N3O5/c21-12-7-4-8-13(22)15(12)17-24-19(29)16(18(28)23-9-14(26)27)20(30)25(17)10-11-5-2-1-3-6-11/h1-8,29H,9-10H2,(H,23,28)(H,26,27)
InChIKeyATVFHEMIZVVNHV-UHFFFAOYSA-N
MW448.26 g/mol
LogP2.79
Rot. Bonds6

About 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 135928996) has the molecular formula C20H15Cl2N3O5 and a molecular weight of 448.26 g/mol. Its IUPAC name is 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID135928996
Molecular FormulaC20H15Cl2N3O5
Molecular Weight448.26 g/mol
Exact Mass447.04
IUPAC Name2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(-c2c(Cl)cccc2Cl)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H15Cl2N3O5/c21-12-7-4-8-13(22)15(12)17-24-19(29)16(18(28)23-9-14(26)27)20(30)25(17)10-11-5-2-1-3-6-11/h1-8,29H,9-10H2,(H,23,28)(H,26,27)
InChIKeyATVFHEMIZVVNHV-UHFFFAOYSA-N
XLogP2.79
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-4-hydroxy-6-oxo-2-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 135929042
2-[[1-[(2-chlorophenyl)methyl]-2-(2,6-dibromophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928891
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 59313200
2-[[6-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 54739149
2-[[2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-hydroxyphenyl)-3-oxopyridazine-4-carbonyl]amino]acetic acid
CID 135914602
2-[[1,3-bis(2,6-dichlorophenyl)-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831198

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid (CID 135928996) is 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)nc(-c2c(Cl)cccc2Cl)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is ATVFHEMIZVVNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O5/c21-12-7-4-8-13(22)15(12)17-24-19(29)16(18(28)23-9-14(26)27)20(30)25(17)10-11-5-2-1-3-6-11/h1-8,29H,9-10H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 448.26 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 135928996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).