N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C18H21N5O3S — CID 122354451

About N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122354451) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 122354451
• Molecular Formula: C18H21N5O3S
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.14
• IUPAC Name: N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: CN(C)c1nccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)n1
• InChI: InChI=1S/C18H21N5O3S/c1-22(2)18-19-7-5-14(21-18)11-20-27(25,26)15-9-12-3-4-16(24)23-8-6-13(10-15)17(12)23/h5,7,9-10,20H,3-4,6,8,11H2,1-2H3
• InChIKey: ULDZBVVROGUGLL-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122354451) is N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CN(C)c1nccc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)n1.

What is the InChIKey of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is ULDZBVVROGUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-22(2)18-19-7-5-14(21-18)11-20-27(25,26)15-9-12-3-4-16(24)23-8-6-13(10-15)17(12)23/h5,7,9-10,20H,3-4,6,8,11H2,1-2H3.

What are the key properties of N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 387.47 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122354451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).