N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

C19H17BrN6O5S — CID 136507671

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

N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 136507671) has the molecular formula C19H17BrN6O5S and a molecular weight of 521.35 g/mol. Its IUPAC name is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• PubChem CID: 136507671
• Molecular Formula: C19H17BrN6O5S
• Molecular Weight: 521.35 g/mol
• Exact Mass: 520.02
• IUPAC Name: N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C19H17BrN6O5S/c1-9(27)22-10-2-4-11(5-3-10)23-14(28)8-32-19-25-16(21)15(18(30)26-19)24-17(29)12-6-7-13(20)31-12/h2-7H,8H2,1H3,(H,22,27)(H,23,28)(H,24,29)(H3,21,25,26,30)
• InChIKey: RJHGFLIHGAXUPO-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.35
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 136507671) is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

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

The canonical SMILES for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[nH]2)cc1.

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

The InChIKey is RJHGFLIHGAXUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O5S/c1-9(27)22-10-2-4-11(5-3-10)23-14(28)8-32-19-25-16(21)15(18(30)26-19)24-17(29)12-6-7-13(20)31-12/h2-7H,8H2,1H3,(H,22,27)(H,23,28)(H,24,29)(H3,21,25,26,30).

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

N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 521.35 g/mol, XLogP of 2.65, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 136507671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).