3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide

C22H19F2N5O6S — CID 91204504

About 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide

3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide (PubChem CID 91204504) has the molecular formula C22H19F2N5O6S and a molecular weight of 519.49 g/mol. Its IUPAC name is 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
• PubChem CID: 91204504
• Molecular Formula: C22H19F2N5O6S
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.10
• IUPAC Name: 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
• SMILES: COc1cc(CNC(=O)C2Sc3c(n(C)c(=O)n(Cc4cc(F)c(O)c(F)c4)c3=O)NC2=O)ccn1
• InChI: InChI=1S/C22H19F2N5O6S/c1-28-18-16(21(33)29(22(28)34)9-11-5-12(23)15(30)13(24)6-11)36-17(20(32)27-18)19(31)26-8-10-3-4-25-14(7-10)35-2/h3-7,17,30H,8-9H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: FEPDEEFJIUHCLC-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 144.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide?

The IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide (CID 91204504) is 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide.

What is the SMILES notation for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide?

The canonical SMILES for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide is COc1cc(CNC(=O)C2Sc3c(n(C)c(=O)n(Cc4cc(F)c(O)c(F)c4)c3=O)NC2=O)ccn1.

What is the InChIKey of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide?

The InChIKey is FEPDEEFJIUHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O6S/c1-28-18-16(21(33)29(22(28)34)9-11-5-12(23)15(30)13(24)6-11)36-17(20(32)27-18)19(31)26-8-10-3-4-25-14(7-10)35-2/h3-7,17,30H,8-9H2,1-2H3,(H,26,31)(H,27,32).

What are the key properties of 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide?

3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-difluoro-4-hydroxyphenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide is sourced from PubChem (CID 91204504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).