4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid

C21H21N3O4S — CID 58775384

IUPAC4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCc1nc(-c2ccc(C(=O)OC)s2)nc(Nc2ccc(C(=O)O)cc2)c1CC
InChIInChI=1S/C21H21N3O4S/c1-4-14-15(5-2)23-19(16-10-11-17(29-16)21(27)28-3)24-18(14)22-13-8-6-12(7-9-13)20(25)26/h6-11H,4-5H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyOHKUHCWEXZWPDL-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.56
Rot. Bonds7

About 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid

4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 58775384) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID58775384
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
SMILESCCc1nc(-c2ccc(C(=O)OC)s2)nc(Nc2ccc(C(=O)O)cc2)c1CC
InChIInChI=1S/C21H21N3O4S/c1-4-14-15(5-2)23-19(16-10-11-17(29-16)21(27)28-3)24-18(14)22-13-8-6-12(7-9-13)20(25)26/h6-11H,4-5H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyOHKUHCWEXZWPDL-UHFFFAOYSA-N
XLogP4.56
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
CID 143331820
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
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
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775299
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
4-[[5,6-diethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid;2-[4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 159610331
2-[4-[[5,6-diethyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774932
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid (CID 58775384) is 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid is CCc1nc(-c2ccc(C(=O)OC)s2)nc(Nc2ccc(C(=O)O)cc2)c1CC.
What is the InChIKey of 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OHKUHCWEXZWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-14-15(5-2)23-19(16-10-11-17(29-16)21(27)28-3)24-18(14)22-13-8-6-12(7-9-13)20(25)26/h6-11H,4-5H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid?
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58775384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).