3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C20H23N3O4S — CID 90572315

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 90572315) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

• Compound Name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
• PubChem CID: 90572315
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C1CSc3ncc(C)c(=O)n3C1)CC2
• InChI: InChI=1S/C20H23N3O4S/c1-12-8-21-20-23(18(12)24)10-15(11-28-20)19(25)22-5-4-13-6-16(26-2)17(27-3)7-14(13)9-22/h6-8,15H,4-5,9-11H2,1-3H3
• InChIKey: ZDFVTCGVZSKGNX-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?

The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 90572315) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?

The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is COc1cc2c(cc1OC)CN(C(=O)C1CSc3ncc(C)c(=O)n3C1)CC2.

What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?

The InChIKey is ZDFVTCGVZSKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-12-8-21-20-23(18(12)24)10-15(11-28-20)19(25)22-5-4-13-6-16(26-2)17(27-3)7-14(13)9-22/h6-8,15H,4-5,9-11H2,1-3H3.

What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 401.49 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 90572315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).