4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid

C22H19ClN4O7 — CID 67972803

IUPAC4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)[nH]c(=O)n1
InChIInChI=1S/C22H19ClN4O7/c23-15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-27(11-18(28)21(32)33)26-19(29)16-9-17(20(30)31)25-22(34)24-16/h1-9,18,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)(H,24,25,34)
InChIKeyONXYHKYALSQOHQ-UHFFFAOYSA-N
MW486.87 g/mol
LogP1.38
Rot. Bonds9

About 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid

4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 67972803) has the molecular formula C22H19ClN4O7 and a molecular weight of 486.87 g/mol. Its IUPAC name is 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
PubChem CID67972803
Molecular FormulaC22H19ClN4O7
Molecular Weight486.87 g/mol
Exact Mass486.09
IUPAC Name4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
SMILESO=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)[nH]c(=O)n1
InChIInChI=1S/C22H19ClN4O7/c23-15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-27(11-18(28)21(32)33)26-19(29)16-9-17(20(30)31)25-22(34)24-16/h1-9,18,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)(H,24,25,34)
InChIKeyONXYHKYALSQOHQ-UHFFFAOYSA-N
XLogP1.38
TPSA172.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
CID 67972294
3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 57378315
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929
3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67972337
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
CID 67973699
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid
CID 67972715
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid;2,2,3,3,3-pentafluoropropyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 157341118
ethyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972776
3-[[4-(3-chloro-5-hydroxyphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972577
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67975355

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid (CID 67972803) is 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid is O=C(NN(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)[nH]c(=O)n1.
What is the InChIKey of 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is ONXYHKYALSQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O7/c23-15-3-1-2-14(8-15)13-6-4-12(5-7-13)10-27(11-18(28)21(32)33)26-19(29)16-9-17(20(30)31)25-22(34)24-16/h1-9,18,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)(H,24,25,34).
What are the key properties of 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid?
4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 486.87 g/mol, XLogP of 1.38, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67972803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).