4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid

C22H22N4O3 — CID 108797173

IUPAC4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
SMILESCc1nc(Nc2cccc(C(=O)NCCCC(=O)O)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-15-24-19(16-7-3-2-4-8-16)14-20(25-15)26-18-10-5-9-17(13-18)22(29)23-12-6-11-21(27)28/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,27,28)(H,24,25,26)
InChIKeyDQCSXQOGVSIZHI-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.79
Rot. Bonds8

About 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid

4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid (PubChem CID 108797173) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
PubChem CID108797173
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
SMILESCc1nc(Nc2cccc(C(=O)NCCCC(=O)O)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O3/c1-15-24-19(16-7-3-2-4-8-16)14-20(25-15)26-18-10-5-9-17(13-18)22(29)23-12-6-11-21(27)28/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,27,28)(H,24,25,26)
InChIKeyDQCSXQOGVSIZHI-UHFFFAOYSA-N
XLogP3.79
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
N-(3-formamidopropyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797262
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-[(2-chlorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797150
N-[(4-fluorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808510
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 108797154
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(6-methyl-2-pyridinyl)benzamide
CID 108808501
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430
2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 108808375

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid (CID 108797173) is 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid is Cc1nc(Nc2cccc(C(=O)NCCCC(=O)O)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid?
The InChIKey is DQCSXQOGVSIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-24-19(16-7-3-2-4-8-16)14-20(25-15)26-18-10-5-9-17(13-18)22(29)23-12-6-11-21(27)28/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,23,29)(H,27,28)(H,24,25,26).
What are the key properties of 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid?
4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 108797173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).