2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine

C26H23N3OS — CID 127024187

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccsc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23N3OS/c1-16-14-30-25-8-7-21(12-23(16)25)24-13-26(29-18(3)28-24)27-17(2)19-5-4-6-20(11-19)22-9-10-31-15-22/h4-15,17H,1-3H3,(H,27,28,29)
InChIKeyOURRZYDYVHFMLH-UHFFFAOYSA-N
MW425.56 g/mol
LogP7.41
Rot. Bonds5

About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 127024187) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine
PubChem CID127024187
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccsc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23N3OS/c1-16-14-30-25-8-7-21(12-23(16)25)24-13-26(29-18(3)28-24)27-17(2)19-5-4-6-20(11-19)22-9-10-31-15-22/h4-15,17H,1-3H3,(H,27,28,29)
InChIKeyOURRZYDYVHFMLH-UHFFFAOYSA-N
XLogP7.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine 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 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine (CID 127024187) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccsc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is OURRZYDYVHFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS/c1-16-14-30-25-8-7-21(12-23(16)25)24-13-26(29-18(3)28-24)27-17(2)19-5-4-6-20(11-19)22-9-10-31-15-22/h4-15,17H,1-3H3,(H,27,28,29).
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 425.56 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-thiophen-3-ylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127024187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).