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

C25H27N3O2S — CID 58775292

IUPAC4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(CC)nc(-c2cc(/C=C/CCC)cs2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27N3O2S/c1-4-7-8-10-17-15-22(31-16-17)24-27-21(6-3)20(9-5-2)23(28-24)26-19-13-11-18(12-14-19)25(29)30/h5,8,10-16H,2,4,6-7,9H2,1,3H3,(H,29,30)(H,26,27,28)/b10-8+
InChIKeyNFUWNOXGMDSFLR-CSKARUKUSA-N
MW433.58 g/mol
LogP6.75
Rot. Bonds10

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

4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 58775292) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID58775292
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(CC)nc(-c2cc(/C=C/CCC)cs2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27N3O2S/c1-4-7-8-10-17-15-22(31-16-17)24-27-21(6-3)20(9-5-2)23(28-24)26-19-13-11-18(12-14-19)25(29)30/h5,8,10-16H,2,4,6-7,9H2,1,3H3,(H,29,30)(H,26,27,28)/b10-8+
InChIKeyNFUWNOXGMDSFLR-CSKARUKUSA-N
XLogP6.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.75
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-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58774873
4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775299
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395
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-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 143331524
4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
CID 143331820
4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid
CID 58775405
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
4-[[6-methyl-5-prop-2-enyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 58775491

Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 58775292) is 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(CC)nc(-c2cc(/C=C/CCC)cs2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NFUWNOXGMDSFLR-CSKARUKUSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-4-7-8-10-17-15-22(31-16-17)24-27-21(6-3)20(9-5-2)23(28-24)26-19-13-11-18(12-14-19)25(29)30/h5,8,10-16H,2,4,6-7,9H2,1,3H3,(H,29,30)(H,26,27,28)/b10-8+.
What are the key properties of 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 433.58 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 58775292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).