N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

C20H20BrN5O4S — CID 135705924

About N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 135705924) has the molecular formula C20H20BrN5O4S and a molecular weight of 506.38 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• PubChem CID: 135705924
• Molecular Formula: C20H20BrN5O4S
• Molecular Weight: 506.38 g/mol
• Exact Mass: 505.04
• IUPAC Name: N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• SMILES: Cc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c(C)c1
• InChI: InChI=1S/C20H20BrN5O4S/c1-9-6-10(2)15(11(3)7-9)23-14(27)8-31-20-25-17(22)16(19(29)26-20)24-18(28)12-4-5-13(21)30-12/h4-7H,8H2,1-3H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
• InChIKey: DGKHVXRPZZJYIN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 143.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?

The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 135705924) is N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?

The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is Cc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)c(C)c1.

What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?

The InChIKey is DGKHVXRPZZJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O4S/c1-9-6-10(2)15(11(3)7-9)23-14(27)8-31-20-25-17(22)16(19(29)26-20)24-18(28)12-4-5-13(21)30-12/h4-7H,8H2,1-3H3,(H,23,27)(H,24,28)(H3,22,25,26,29).

What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?

N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 506.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 135705924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).