7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C20H13N5O4S — CID 130475639

About 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 130475639) has the molecular formula C20H13N5O4S and a molecular weight of 419.42 g/mol. Its IUPAC name is 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
• PubChem CID: 130475639
• Molecular Formula: C20H13N5O4S
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.07
• IUPAC Name: 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
• SMILES: Cc1cc(Oc2cncnc2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23
• InChI: InChI=1S/C20H13N5O4S/c1-10-6-11(29-12-7-21-9-22-8-12)2-3-13(10)25-14-4-5-23-18-15(14)16(24-20(25)28)17(30-18)19(26)27/h2-9H,1H3,(H,24,28)(H,26,27)
• InChIKey: UQKAYGSPLXGFNO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The IUPAC name of 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 130475639) is 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

What is the SMILES notation for 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The canonical SMILES for 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Cc1cc(Oc2cncnc2)ccc1N1C(=O)Nc2c(C(=O)O)sc3nccc1c23.

What is the InChIKey of 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The InChIKey is UQKAYGSPLXGFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O4S/c1-10-6-11(29-12-7-21-9-22-8-12)2-3-13(10)25-14-4-5-23-18-15(14)16(24-20(25)28)17(30-18)19(26)27/h2-9H,1H3,(H,24,28)(H,26,27).

What are the key properties of 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 419.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-pyrimidin-5-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 130475639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).