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

C22H19ClN4O6 — CID 67972294

IUPAC6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NN(Cc2ccc(-c3cccc(Cl)c3)cc2)CC(O)C(=O)O)ncn1
InChIInChI=1S/C22H19ClN4O6/c23-16-3-1-2-15(8-16)14-6-4-13(5-7-14)10-27(11-19(28)22(32)33)26-20(29)17-9-18(21(30)31)25-12-24-17/h1-9,12,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)
InChIKeyASQUVIOCMCNEST-UHFFFAOYSA-N
MW470.87 g/mol
LogP2.09
Rot. Bonds9

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

6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 67972294) has the molecular formula C22H19ClN4O6 and a molecular weight of 470.87 g/mol. Its IUPAC name is 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID67972294
Molecular FormulaC22H19ClN4O6
Molecular Weight470.87 g/mol
Exact Mass470.10
IUPAC Name6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)NN(Cc2ccc(-c3cccc(Cl)c3)cc2)CC(O)C(=O)O)ncn1
InChIInChI=1S/C22H19ClN4O6/c23-16-3-1-2-15(8-16)14-6-4-13(5-7-14)10-27(11-19(28)22(32)33)26-20(29)17-9-18(21(30)31)25-12-24-17/h1-9,12,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33)
InChIKeyASQUVIOCMCNEST-UHFFFAOYSA-N
XLogP2.09
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 67972803
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972808
3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 57378315
3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67972337
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
CID 67973699
(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
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67975355
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)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid
CID 67972715

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid (CID 67972294) is 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(C(=O)NN(Cc2ccc(-c3cccc(Cl)c3)cc2)CC(O)C(=O)O)ncn1.
What is the InChIKey of 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is ASQUVIOCMCNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O6/c23-16-3-1-2-15(8-16)14-6-4-13(5-7-14)10-27(11-19(28)22(32)33)26-20(29)17-9-18(21(30)31)25-12-24-17/h1-9,12,19,28H,10-11H2,(H,26,29)(H,30,31)(H,32,33).
What are the key properties of 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 470.87 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 67972294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).