3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione

C26H22FN5O6S — CID 166081049

About 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 166081049) has the molecular formula C26H22FN5O6S and a molecular weight of 551.56 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 166081049
• Molecular Formula: C26H22FN5O6S
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.13
• IUPAC Name: 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
• SMILES: Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc5c(c4)S(=O)(=O)NC5=O)c3c(C)c(=O)n2C)c(F)c1
• InChI: InChI=1S/C26H22FN5O6S/c1-12-4-9-18(17(27)10-12)28-22-20-21(13(2)24(34)30(22)3)31(26(36)32(25(20)35)14-5-6-14)15-7-8-16-19(11-15)39(37,38)29-23(16)33/h4,7-11,14,28H,5-6H2,1-3H3,(H,29,33)
• InChIKey: OFQCGOQOAZWYMK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 141.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 166081049) is 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4ccc5c(c4)S(=O)(=O)NC5=O)c3c(C)c(=O)n2C)c(F)c1.

What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?

The InChIKey is OFQCGOQOAZWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O6S/c1-12-4-9-18(17(27)10-12)28-22-20-21(13(2)24(34)30(22)3)31(26(36)32(25(20)35)14-5-6-14)15-7-8-16-19(11-15)39(37,38)29-23(16)33/h4,7-11,14,28H,5-6H2,1-3H3,(H,29,33).

What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?

3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 551.56 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 166081049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).