methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C18H23N3O4S — CID 135780619

About methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780619) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135780619
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
• SMILES: COC(=O)Cc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C(C)C)c2C)n1
• InChI: InChI=1S/C18H23N3O4S/c1-10(2)21-11(3)6-14(12(21)4)15(22)9-26-18-19-13(7-16(23)20-18)8-17(24)25-5/h6-7,10H,8-9H2,1-5H3,(H,19,20,23)
• InChIKey: HEWYGOKXEMKJQO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780619) is methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(C(C)C)c2C)n1.

What is the InChIKey of methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

The InChIKey is HEWYGOKXEMKJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-10(2)21-11(3)6-14(12(21)4)15(22)9-26-18-19-13(7-16(23)20-18)8-17(24)25-5/h6-7,10H,8-9H2,1-5H3,(H,19,20,23).

What are the key properties of methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?

methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 377.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).