2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid

C88H96N12O8S4 — CID 161244031

IUPAC2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(CC)s2)nc1Nc1ccc(CC(=O)O)cc1.C=CCc1c(CC)nc(-c2ccc(CC)s2)nc1Nc1ccc(CC(=O)O)cc1.CCc1ccc(-c2nc(C)c(CC)c(Nc3ccc(CC(=O)O)cc3)n2)s1.CCc1ccc(-c2nc(CC)c(CC)c(Nc3ccc(CC(=O)O)cc3)n2)s1
InChIInChI=1S/C23H25N3O2S.C22H23N3O2S.C22H25N3O2S.C21H23N3O2S/c1-4-7-18-19(6-3)25-23(20-13-12-17(5-2)29-20)26-22(18)24-16-10-8-15(9-11-16)14-21(27)28;1-4-6-18-14(3)23-22(19-12-11-17(5-2)28-19)25-21(18)24-16-9-7-15(8-10-16)13-20(26)27;1-4-16-11-12-19(28-16)22-24-18(6-3)17(5-2)21(25-22)23-15-9-7-14(8-10-15)13-20(26)27;1-4-16-10-11-18(27-16)21-22-13(3)17(5-2)20(24-21)23-15-8-6-14(7-9-15)12-19(25)26/h4,8-13H,1,5-7,14H2,2-3H3,(H,27,28)(H,24,25,26);4,7-12H,1,5-6,13H2,2-3H3,(H,26,27)(H,23,24,25);7-12H,4-6,13H2,1-3H3,(H,26,27)(H,23,24,25);6-11H,4-5,12H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyVAJSRBLHPOHBFW-UHFFFAOYSA-N
MW1578.08 g/mol
LogP20.88
Rot. Bonds32

About 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 161244031) has the molecular formula C88H96N12O8S4 and a molecular weight of 1578.08 g/mol. Its IUPAC name is 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID161244031
Molecular FormulaC88H96N12O8S4
Molecular Weight1578.08 g/mol
Exact Mass1576.64
IUPAC Name2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2ccc(CC)s2)nc1Nc1ccc(CC(=O)O)cc1.C=CCc1c(CC)nc(-c2ccc(CC)s2)nc1Nc1ccc(CC(=O)O)cc1.CCc1ccc(-c2nc(C)c(CC)c(Nc3ccc(CC(=O)O)cc3)n2)s1.CCc1ccc(-c2nc(CC)c(CC)c(Nc3ccc(CC(=O)O)cc3)n2)s1
InChIInChI=1S/C23H25N3O2S.C22H23N3O2S.C22H25N3O2S.C21H23N3O2S/c1-4-7-18-19(6-3)25-23(20-13-12-17(5-2)29-20)26-22(18)24-16-10-8-15(9-11-16)14-21(27)28;1-4-6-18-14(3)23-22(19-12-11-17(5-2)28-19)25-21(18)24-16-9-7-15(8-10-16)13-20(26)27;1-4-16-11-12-19(28-16)22-24-18(6-3)17(5-2)21(25-22)23-15-9-7-14(8-10-15)13-20(26)27;1-4-16-10-11-18(27-16)21-22-13(3)17(5-2)20(24-21)23-15-8-6-14(7-9-15)12-19(25)26/h4,8-13H,1,5-7,14H2,2-3H3,(H,27,28)(H,24,25,26);4,7-12H,1,5-6,13H2,2-3H3,(H,26,27)(H,23,24,25);7-12H,4-6,13H2,1-3H3,(H,26,27)(H,23,24,25);6-11H,4-5,12H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyVAJSRBLHPOHBFW-UHFFFAOYSA-N
XLogP20.88
TPSA300.44 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001578.08
LogP ≤ 520.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

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-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775358
2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774997
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
2-[4-[[2-[5-(4-methoxyphenoxy)thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775422
2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774889
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[4-[[5-ethyl-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 161244031) is 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2ccc(CC)s2)nc1Nc1ccc(CC(=O)O)cc1.C=CCc1c(CC)nc(-c2ccc(CC)s2)nc1Nc1ccc(CC(=O)O)cc1.CCc1ccc(-c2nc(C)c(CC)c(Nc3ccc(CC(=O)O)cc3)n2)s1.CCc1ccc(-c2nc(CC)c(CC)c(Nc3ccc(CC(=O)O)cc3)n2)s1.
What is the InChIKey of 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is VAJSRBLHPOHBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S.C22H23N3O2S.C22H25N3O2S.C21H23N3O2S/c1-4-7-18-19(6-3)25-23(20-13-12-17(5-2)29-20)26-22(18)24-16-10-8-15(9-11-16)14-21(27)28;1-4-6-18-14(3)23-22(19-12-11-17(5-2)28-19)25-21(18)24-16-9-7-15(8-10-16)13-20(26)27;1-4-16-11-12-19(28-16)22-24-18(6-3)17(5-2)21(25-22)23-15-9-7-14(8-10-15)13-20(26)27;1-4-16-10-11-18(27-16)21-22-13(3)17(5-2)20(24-21)23-15-8-6-14(7-9-15)12-19(25)26/h4,8-13H,1,5-7,14H2,2-3H3,(H,27,28)(H,24,25,26);4,7-12H,1,5-6,13H2,2-3H3,(H,26,27)(H,23,24,25);7-12H,4-6,13H2,1-3H3,(H,26,27)(H,23,24,25);6-11H,4-5,12H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 1578.08 g/mol, XLogP of 20.88, 32 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 161244031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).