4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C23H22Cl2N2O3S — CID 135949019

About 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135949019) has the molecular formula C23H22Cl2N2O3S and a molecular weight of 477.41 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
• PubChem CID: 135949019
• Molecular Formula: C23H22Cl2N2O3S
• Molecular Weight: 477.41 g/mol
• Exact Mass: 476.07
• IUPAC Name: 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
• SMILES: COc1ccc(C(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C(C)C)c(=O)[nH]2)cc1
• InChI: InChI=1S/C23H22Cl2N2O3S/c1-13(2)21-19(11-16-17(24)5-4-6-18(16)25)26-23(27-22(21)29)31-12-20(28)14-7-9-15(30-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,26,27,29)
• InChIKey: WWDRLFCIWZLMKD-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.41
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135949019) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C(C)C)c(=O)[nH]2)cc1.

What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?

The InChIKey is WWDRLFCIWZLMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3S/c1-13(2)21-19(11-16-17(24)5-4-6-18(16)25)26-23(27-22(21)29)31-12-20(28)14-7-9-15(30-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,26,27,29).

What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 477.41 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).