1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea

C27H36N6O2S — CID 146515238

About 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea

1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146515238) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 146515238
• Molecular Formula: C27H36N6O2S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea
• SMILES: Cc1ncc(-c2cc(C(C)C)c(NC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cn1
• InChI: InChI=1S/C27H36N6O2S/c1-17(2)24-12-21(22-14-29-19(5)30-15-22)13-25(18(3)4)26(24)31-27(34)32-36(28,35)23-10-8-20(9-11-23)16-33(6)7/h8-15,17-18H,16H2,1-7H3,(H3,28,31,32,34,35)
• InChIKey: OHNOPFXPRFQQDA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea (CID 146515238) is 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea is Cc1ncc(-c2cc(C(C)C)c(NC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cn1.

What is the InChIKey of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is OHNOPFXPRFQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-17(2)24-12-21(22-14-29-19(5)30-15-22)13-25(18(3)4)26(24)31-27(34)32-36(28,35)23-10-8-20(9-11-23)16-33(6)7/h8-15,17-18H,16H2,1-7H3,(H3,28,31,32,34,35).

What are the key properties of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea?

1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 508.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(2-methylpyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146515238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).