N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

C16H12Br2N4O3S — CID 136507718

About N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 136507718) has the molecular formula C16H12Br2N4O3S and a molecular weight of 500.17 g/mol. Its IUPAC name is N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• PubChem CID: 136507718
• Molecular Formula: C16H12Br2N4O3S
• Molecular Weight: 500.17 g/mol
• Exact Mass: 497.90
• IUPAC Name: N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
• SMILES: Nc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
• InChI: InChI=1S/C16H12Br2N4O3S/c17-9-3-1-8(2-4-9)7-26-16-21-13(19)12(15(24)22-16)20-14(23)10-5-6-11(18)25-10/h1-6H,7H2,(H,20,23)(H3,19,21,22,24)
• InChIKey: JLKMEANSDVPVAW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 114.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.17
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 136507718) is N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

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

The canonical SMILES for N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is Nc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1.

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

The InChIKey is JLKMEANSDVPVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N4O3S/c17-9-3-1-8(2-4-9)7-26-16-21-13(19)12(15(24)22-16)20-14(23)10-5-6-11(18)25-10/h1-6H,7H2,(H,20,23)(H3,19,21,22,24).

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

N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 500.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 136507718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).