N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide

C22H31N5O3S — CID 4786209

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide (PubChem CID 4786209) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
• PubChem CID: 4786209
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
• SMILES: CCCCN(C(=O)CN1CCSc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H31N5O3S/c1-4-5-10-26(19-20(23)27(13-15(2)3)22(30)24-21(19)29)18(28)14-25-11-12-31-17-9-7-6-8-16(17)25/h6-9,15H,4-5,10-14,23H2,1-3H3,(H,24,29,30)
• InChIKey: YXFGVEYRCMOTPS-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 104.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?

The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide (CID 4786209) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide.

What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?

The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide is CCCCN(C(=O)CN1CCSc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?

The InChIKey is YXFGVEYRCMOTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-4-5-10-26(19-20(23)27(13-15(2)3)22(30)24-21(19)29)18(28)14-25-11-12-31-17-9-7-6-8-16(17)25/h6-9,15H,4-5,10-14,23H2,1-3H3,(H,24,29,30).

What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide?

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 4786209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).