6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C29H28FN5O3S — CID 4623968

About 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 4623968) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
• PubChem CID: 4623968
• Molecular Formula: C29H28FN5O3S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.19
• IUPAC Name: 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)Nc2ccccc2F)c1
• InChI: InChI=1S/C29H28FN5O3S/c1-18-25(27(36)33-23-13-5-6-14-24(23)38-2)26(35-15-8-16-39-29(35)31-18)19-9-7-10-20(17-19)32-28(37)34-22-12-4-3-11-21(22)30/h3-7,9-14,17,26H,8,15-16H2,1-2H3,(H,33,36)(H2,32,34,37)
• InChIKey: MGXDINHAFWGVMY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The IUPAC name of 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 4623968) is 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

What is the SMILES notation for 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The canonical SMILES for 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is COc1ccccc1NC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)Nc2ccccc2F)c1.

What is the InChIKey of 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

The InChIKey is MGXDINHAFWGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-18-25(27(36)33-23-13-5-6-14-24(23)38-2)26(35-15-8-16-39-29(35)31-18)19-9-7-10-20(17-19)32-28(37)34-22-12-4-3-11-21(22)30/h3-7,9-14,17,26H,8,15-16H2,1-2H3,(H,33,36)(H2,32,34,37).

What are the key properties of 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?

6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 4623968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).