(2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate

C25H26N6O7S — CID 91221288

About (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate

(2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate (PubChem CID 91221288) has the molecular formula C25H26N6O7S and a molecular weight of 554.59 g/mol. Its IUPAC name is (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate
• PubChem CID: 91221288
• Molecular Formula: C25H26N6O7S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.16
• IUPAC Name: (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate
• SMILES: CCNC(=O)Nc1ccc(Cn2c(=O)c3c(n(C)c2=O)NC(=O)C(C(=O)OCc2ccnc(OC)c2)S3)cc1
• InChI: InChI=1S/C25H26N6O7S/c1-4-26-24(35)28-16-7-5-14(6-8-16)12-31-22(33)18-20(30(2)25(31)36)29-21(32)19(39-18)23(34)38-13-15-9-10-27-17(11-15)37-3/h5-11,19H,4,12-13H2,1-3H3,(H,29,32)(H2,26,28,35)
• InChIKey: ITSVKSIBECMXMV-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate (CID 91221288) is (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate.

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

The canonical SMILES for (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate is CCNC(=O)Nc1ccc(Cn2c(=O)c3c(n(C)c2=O)NC(=O)C(C(=O)OCc2ccnc(OC)c2)S3)cc1.

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

The InChIKey is ITSVKSIBECMXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O7S/c1-4-26-24(35)28-16-7-5-14(6-8-16)12-31-22(33)18-20(30(2)25(31)36)29-21(32)19(39-18)23(34)38-13-15-9-10-27-17(11-15)37-3/h5-11,19H,4,12-13H2,1-3H3,(H,29,32)(H2,26,28,35).

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

(2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-4-pyridinyl)methyl 3-[[4-(ethylcarbamoylamino)phenyl]methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxylate is sourced from PubChem (CID 91221288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).