2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C21H19N5O3S2 — CID 16797976

About 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16797976) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16797976
• Molecular Formula: C21H19N5O3S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.09
• IUPAC Name: 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C21H19N5O3S2/c1-12-6-7-15-16(8-12)31-20(23-15)24-19(28)11-30-21-25-18(27)10-17(22)26(21)13-4-3-5-14(9-13)29-2/h3-10H,11,22H2,1-2H3,(H,23,24,28)
• InChIKey: HJBHTTVPAKVGME-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 16797976) is 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nc3ccc(C)cc3s2)c1.

What is the InChIKey of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is HJBHTTVPAKVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-12-6-7-15-16(8-12)31-20(23-15)24-19(28)11-30-21-25-18(27)10-17(22)26(21)13-4-3-5-14(9-13)29-2/h3-10H,11,22H2,1-2H3,(H,23,24,28).

What are the key properties of 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16797976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).