5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione

C21H22ClN3O3 — CID 169250224

About 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione

5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 169250224) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 169250224
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione
• SMILES: Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2c[nH]c(=O)[nH]c2=O)c(C)[nH]1
• InChI: InChI=1S/C21H22ClN3O3/c1-10-6-14(21(3,4)5)15(22)7-12(10)16-8-17(26)18(11(2)24-16)13-9-23-20(28)25-19(13)27/h6-9H,1-5H3,(H,24,26)(H2,23,25,27,28)
• InChIKey: ILBHXLMGHFYJTL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione (CID 169250224) is 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2c[nH]c(=O)[nH]c2=O)c(C)[nH]1.

What is the InChIKey of 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is ILBHXLMGHFYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-10-6-14(21(3,4)5)15(22)7-12(10)16-8-17(26)18(11(2)24-16)13-9-23-20(28)25-19(13)27/h6-9H,1-5H3,(H,24,26)(H2,23,25,27,28).

What are the key properties of 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione?

5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 399.88 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-4-oxo-1H-pyridin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 169250224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).