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

C25H23ClN4OS — CID 93064814

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

N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide (PubChem CID 93064814) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide
• PubChem CID: 93064814
• Molecular Formula: C25H23ClN4OS
• Molecular Weight: 463.01 g/mol
• Exact Mass: 462.13
• IUPAC Name: N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide
• SMILES: Cc1cc(C)nc(N[C@H](c2cccc(Cl)c2)c2cc(C)sc2NC(=O)c2ccccc2)n1
• InChI: InChI=1S/C25H23ClN4OS/c1-15-12-16(2)28-25(27-15)29-22(19-10-7-11-20(26)14-19)21-13-17(3)32-24(21)30-23(31)18-8-5-4-6-9-18/h4-14,22H,1-3H3,(H,30,31)(H,27,28,29)/t22-/m1/s1
• InChIKey: WQFZKKDKHCYGKB-JOCHJYFZSA-N
• XLogP: 6.57
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.01
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide (CID 93064814) is N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide.

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

The canonical SMILES for N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide is Cc1cc(C)nc(N[C@H](c2cccc(Cl)c2)c2cc(C)sc2NC(=O)c2ccccc2)n1.

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

The InChIKey is WQFZKKDKHCYGKB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-15-12-16(2)28-25(27-15)29-22(19-10-7-11-20(26)14-19)21-13-17(3)32-24(21)30-23(31)18-8-5-4-6-9-18/h4-14,22H,1-3H3,(H,30,31)(H,27,28,29)/t22-/m1/s1.

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

N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide has a molecular weight of 463.01 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-(3-chlorophenyl)-[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 93064814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).