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

C18H13BrF3N5O5S — CID 135875315

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

N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 135875315) has the molecular formula C18H13BrF3N5O5S and a molecular weight of 548.30 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• PubChem CID: 135875315
• Molecular Formula: C18H13BrF3N5O5S
• Molecular Weight: 548.30 g/mol
• Exact Mass: 546.98
• IUPAC Name: N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• SMILES: Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
• InChI: InChI=1S/C18H13BrF3N5O5S/c19-11-6-5-10(31-11)15(29)25-13-14(23)26-17(27-16(13)30)33-7-12(28)24-8-1-3-9(4-2-8)32-18(20,21)22/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
• InChIKey: LYNZOBOFEZWWII-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 152.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.30
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 135875315) is N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]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-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?

The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1.

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

The InChIKey is LYNZOBOFEZWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5O5S/c19-11-6-5-10(31-11)15(29)25-13-14(23)26-17(27-16(13)30)33-7-12(28)24-8-1-3-9(4-2-8)32-18(20,21)22/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30).

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

N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 548.30 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 135875315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).