N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C28H37N5O2S — CID 137459040

About N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459040) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 137459040
• Molecular Formula: C28H37N5O2S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: Cc1ncc(-c2cc(C(C)C)c(CC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cn1
• InChI: InChI=1S/C28H37N5O2S/c1-18(2)25-12-22(23-15-30-20(5)31-16-23)13-26(19(3)4)27(25)14-28(34)32-36(29,35)24-10-8-21(9-11-24)17-33(6)7/h8-13,15-16,18-19H,14,17H2,1-7H3,(H2,29,32,34,35)
• InChIKey: FXSQUWFSLXAOII-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 101.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459040) is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is Cc1ncc(-c2cc(C(C)C)c(CC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cn1.

What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is FXSQUWFSLXAOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-18(2)25-12-22(23-15-30-20(5)31-16-23)13-26(19(3)4)27(25)14-28(34)32-36(29,35)24-10-8-21(9-11-24)17-33(6)7/h8-13,15-16,18-19H,14,17H2,1-7H3,(H2,29,32,34,35).

What are the key properties of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 507.70 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).