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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).