N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

C23H21ClN4O2S — CID 46740886

About N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide

N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (PubChem CID 46740886) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• PubChem CID: 46740886
• Molecular Formula: C23H21ClN4O2S
• Molecular Weight: 452.97 g/mol
• Exact Mass: 452.11
• IUPAC Name: N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
• SMILES: Cc1cc(C)nc(NC(c2cccc(Cl)c2)c2cc(C)sc2NC(=O)c2ccco2)n1
• InChI: InChI=1S/C23H21ClN4O2S/c1-13-10-14(2)26-23(25-13)27-20(16-6-4-7-17(24)12-16)18-11-15(3)31-22(18)28-21(29)19-8-5-9-30-19/h4-12,20H,1-3H3,(H,28,29)(H,25,26,27)
• InChIKey: CBHXMAUPYOLMSH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.97
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide (CID 46740886) is N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is Cc1cc(C)nc(NC(c2cccc(Cl)c2)c2cc(C)sc2NC(=O)c2ccco2)n1.

What is the InChIKey of N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

The InChIKey is CBHXMAUPYOLMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-13-10-14(2)26-23(25-13)27-20(16-6-4-7-17(24)12-16)18-11-15(3)31-22(18)28-21(29)19-8-5-9-30-19/h4-12,20H,1-3H3,(H,28,29)(H,25,26,27).

What are the key properties of N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide?

N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide has a molecular weight of 452.97 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 46740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).