4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide

C23H24N6O2S — CID 78885562

About 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide

4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78885562) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 78885562
• Molecular Formula: C23H24N6O2S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.17
• IUPAC Name: 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1
• InChI: InChI=1S/C23H24N6O2S/c1-14(2)20-24-15(3)19(22(26-20)32-4)21(30)25-17-9-7-8-16(12-17)13-29-23(31)28-11-6-5-10-18(28)27-29/h5-12,14H,13H2,1-4H3,(H,25,30)
• InChIKey: PIWRWSJWHQUQSN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 78885562) is 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1.

What is the InChIKey of 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is PIWRWSJWHQUQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-14(2)20-24-15(3)19(22(26-20)32-4)21(30)25-17-9-7-8-16(12-17)13-29-23(31)28-11-6-5-10-18(28)27-29/h5-12,14H,13H2,1-4H3,(H,25,30).

What are the key properties of 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide?

4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78885562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).