3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid

C24H23N5O10S — CID 22103295

IUPAC3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
SMILESCN(C)C(=O)c1cc(Oc2nc(S(C)(=O)=O)nc(NC(Cc3ccccc3)C(=O)O)c2[N+](=O)[O-])cc(C(=O)O)c1
InChIInChI=1S/C24H23N5O10S/c1-28(2)21(30)14-10-15(22(31)32)12-16(11-14)39-20-18(29(35)36)19(26-24(27-20)40(3,37)38)25-17(23(33)34)9-13-7-5-4-6-8-13/h4-8,10-12,17H,9H2,1-3H3,(H,31,32)(H,33,34)(H,25,26,27)
InChIKeySTFDMLPHWZKMPH-UHFFFAOYSA-N
MW573.54 g/mol
LogP2.09
Rot. Bonds11

About 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid

3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid (PubChem CID 22103295) has the molecular formula C24H23N5O10S and a molecular weight of 573.54 g/mol. Its IUPAC name is 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
PubChem CID22103295
Molecular FormulaC24H23N5O10S
Molecular Weight573.54 g/mol
Exact Mass573.12
IUPAC Name3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
SMILESCN(C)C(=O)c1cc(Oc2nc(S(C)(=O)=O)nc(NC(Cc3ccccc3)C(=O)O)c2[N+](=O)[O-])cc(C(=O)O)c1
InChIInChI=1S/C24H23N5O10S/c1-28(2)21(30)14-10-15(22(31)32)12-16(11-14)39-20-18(29(35)36)19(26-24(27-20)40(3,37)38)25-17(23(33)34)9-13-7-5-4-6-8-13/h4-8,10-12,17H,9H2,1-3H3,(H,31,32)(H,33,34)(H,25,26,27)
InChIKeySTFDMLPHWZKMPH-UHFFFAOYSA-N
XLogP2.09
TPSA219.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(1-carboxy-2-phenylethoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid
CID 22102522
4-amino-2-[[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 22102992
ethyl 2-[6-[3-(dimethylcarbamoyl)-5-methoxyphenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
CID 22103273
2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine
CID 18916859
3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile
CID 18916946
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
2-[[6-[4-cyano-3-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 67591312
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102717
2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22238232
2-[6-[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(dimethylamino)phenoxy]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-methylsulfonylbutanoic acid
CID 22103198
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?
The IUPAC name of 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid (CID 22103295) is 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid is CN(C)C(=O)c1cc(Oc2nc(S(C)(=O)=O)nc(NC(Cc3ccccc3)C(=O)O)c2[N+](=O)[O-])cc(C(=O)O)c1.
What is the InChIKey of 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?
The InChIKey is STFDMLPHWZKMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O10S/c1-28(2)21(30)14-10-15(22(31)32)12-16(11-14)39-20-18(29(35)36)19(26-24(27-20)40(3,37)38)25-17(23(33)34)9-13-7-5-4-6-8-13/h4-8,10-12,17H,9H2,1-3H3,(H,31,32)(H,33,34)(H,25,26,27).
What are the key properties of 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid?
3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid has a molecular weight of 573.54 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-carboxy-2-phenylethyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid is sourced from PubChem (CID 22103295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).