5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide

C21H26N6O2S — CID 136858619

About 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide (PubChem CID 136858619) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• PubChem CID: 136858619
• Molecular Formula: C21H26N6O2S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.18
• IUPAC Name: 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• SMILES: CSCCC(NC(=O)c1cc(C(C)(C)C)[nH]n1)c1cc(=O)[nH]c(-c2cccnc2)n1
• InChI: InChI=1S/C21H26N6O2S/c1-21(2,3)17-10-16(26-27-17)20(29)24-14(7-9-30-4)15-11-18(28)25-19(23-15)13-6-5-8-22-12-13/h5-6,8,10-12,14H,7,9H2,1-4H3,(H,24,29)(H,26,27)(H,23,25,28)
• InChIKey: RCAYPTDRHIJFQY-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide (CID 136858619) is 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide is CSCCC(NC(=O)c1cc(C(C)(C)C)[nH]n1)c1cc(=O)[nH]c(-c2cccnc2)n1.

What is the InChIKey of 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide?

The InChIKey is RCAYPTDRHIJFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-21(2,3)17-10-16(26-27-17)20(29)24-14(7-9-30-4)15-11-18(28)25-19(23-15)13-6-5-8-22-12-13/h5-6,8,10-12,14H,7,9H2,1-4H3,(H,24,29)(H,26,27)(H,23,25,28).

What are the key properties of 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide?

5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136858619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).