4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid

C22H23N3O2S — CID 143331820

IUPAC4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1nc(-c2ccc(C3CC3)s2)nc(Nc2ccc(C(=O)O)cc2)c1CC
InChIInChI=1S/C22H23N3O2S/c1-3-16-17(4-2)24-21(19-12-11-18(28-19)13-5-6-13)25-20(16)23-15-9-7-14(8-10-15)22(26)27/h7-13H,3-6H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyWTDXHWHWKLUKSG-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.65
Rot. Bonds7

About 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid

4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 143331820) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
PubChem CID143331820
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
SMILESCCc1nc(-c2ccc(C3CC3)s2)nc(Nc2ccc(C(=O)O)cc2)c1CC
InChIInChI=1S/C22H23N3O2S/c1-3-16-17(4-2)24-21(19-12-11-18(28-19)13-5-6-13)25-20(16)23-15-9-7-14(8-10-15)22(26)27/h7-13H,3-6H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyWTDXHWHWKLUKSG-UHFFFAOYSA-N
XLogP5.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[5,6-diethyl-2-[5-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]oxythiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 143331746
2-[4-[[5,6-diethyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774932
2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775358
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395
2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775584
4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775299
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331621

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid (CID 143331820) is 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid is CCc1nc(-c2ccc(C3CC3)s2)nc(Nc2ccc(C(=O)O)cc2)c1CC.
What is the InChIKey of 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WTDXHWHWKLUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-16-17(4-2)24-21(19-12-11-18(28-19)13-5-6-13)25-20(16)23-15-9-7-14(8-10-15)22(26)27/h7-13H,3-6H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 393.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 143331820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).