4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid

C18H19N3O2S — CID 28843725

IUPAC4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
SMILESCc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)c(C)c1
InChIInChI=1S/C18H19N3O2S/c1-11-5-6-13(12(2)8-11)14-9-24-18-16(14)17(20-10-21-18)19-7-3-4-15(22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCBNVKEAUIOGRCR-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.25
Rot. Bonds6

About 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid

4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid (PubChem CID 28843725) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
PubChem CID28843725
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
SMILESCc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)c(C)c1
InChIInChI=1S/C18H19N3O2S/c1-11-5-6-13(12(2)8-11)14-9-24-18-16(14)17(20-10-21-18)19-7-3-4-15(22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyCBNVKEAUIOGRCR-UHFFFAOYSA-N
XLogP4.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
4-[5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897267
N-[3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011884
5-(2,4-dimethylphenyl)-N-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011121
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748
2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol
CID 21011852
methyl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 4963724
5-(4-methylphenyl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 705842
5-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 28849745

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid (CID 28843725) is 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid is Cc1ccc(-c2csc3ncnc(NCCCC(=O)O)c23)c(C)c1.
What is the InChIKey of 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
The InChIKey is CBNVKEAUIOGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-5-6-13(12(2)8-11)14-9-24-18-16(14)17(20-10-21-18)19-7-3-4-15(22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid?
4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 341.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 28843725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).