4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

C24H25N3O2S — CID 58774873

IUPAC4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(/C=C/CCC)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25N3O2S/c1-4-6-7-9-19-14-15-21(30-19)23-25-16(3)20(8-5-2)22(27-23)26-18-12-10-17(11-13-18)24(28)29/h5,7,9-15H,2,4,6,8H2,1,3H3,(H,28,29)(H,25,26,27)/b9-7+
InChIKeyKMXXUAVEQCNUFN-VQHVLOKHSA-N
MW419.55 g/mol
LogP6.50
Rot. Bonds9

About 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 58774873) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID58774873
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(/C=C/CCC)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25N3O2S/c1-4-6-7-9-19-14-15-21(30-19)23-25-16(3)20(8-5-2)22(27-23)26-18-12-10-17(11-13-18)24(28)29/h5,7,9-15H,2,4,6,8H2,1,3H3,(H,28,29)(H,25,26,27)/b9-7+
InChIKeyKMXXUAVEQCNUFN-VQHVLOKHSA-N
XLogP6.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-methyl-5-prop-2-enyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 58775491
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
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-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775292
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775294
2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774889
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
2-[4-[[2-[5-(4-methoxyphenoxy)thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775422
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395
4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
CID 143331820

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 58774873) is 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(/C=C/CCC)s2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KMXXUAVEQCNUFN-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-4-6-7-9-19-14-15-21(30-19)23-25-16(3)20(8-5-2)22(27-23)26-18-12-10-17(11-13-18)24(28)29/h5,7,9-15H,2,4,6,8H2,1,3H3,(H,28,29)(H,25,26,27)/b9-7+.
What are the key properties of 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 419.55 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58774873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).