N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C27H35N5O3S — CID 137459322

About N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459322) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-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-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 137459322
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1cc(-c2cnc(=O)[nH]c2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1
• InChI: InChI=1S/C27H35N5O3S/c1-17(2)23-11-20(21-14-29-27(34)30-15-21)12-24(18(3)4)25(23)13-26(33)31-36(28,35)22-9-7-19(8-10-22)16-32(5)6/h7-12,14-15,17-18H,13,16H2,1-6H3,(H,29,30,34)(H2,28,31,33,35)
• InChIKey: IMDIVRNKTBLDGC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 121.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
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-oxo-1H-pyrimidin-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-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459322) is N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-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-oxo-1H-pyrimidin-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-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2cnc(=O)[nH]c2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1.

What is the InChIKey of N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is IMDIVRNKTBLDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-17(2)23-11-20(21-14-29-27(34)30-15-21)12-24(18(3)4)25(23)13-26(33)31-36(28,35)22-9-7-19(8-10-22)16-32(5)6/h7-12,14-15,17-18H,13,16H2,1-6H3,(H,29,30,34)(H2,28,31,33,35).

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

N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-[4-(2-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 509.68 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 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-oxo-1H-pyrimidin-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).