N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C21H27N5O4S — CID 163247566

About N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247566) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 163247566
• Molecular Formula: C21H27N5O4S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OCCC(C)(C)O)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C21H27N5O4S/c1-14-7-6-8-15(2)19(14)17-11-18(30-10-9-21(3,4)27)24-20(23-17)25-31(28,29)16-12-22-26(5)13-16/h6-8,11-13,27H,9-10H2,1-5H3,(H,23,24,25)
• InChIKey: KJVJYDIADFITJM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163247566) is N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OCCC(C)(C)O)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is KJVJYDIADFITJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14-7-6-8-15(2)19(14)17-11-18(30-10-9-21(3,4)27)24-20(23-17)25-31(28,29)16-12-22-26(5)13-16/h6-8,11-13,27H,9-10H2,1-5H3,(H,23,24,25).

What are the key properties of N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 445.55 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).