N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

C19H14BrF2N5O3S — CID 136507624

About N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 136507624) has the molecular formula C19H14BrF2N5O3S and a molecular weight of 510.32 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
• PubChem CID: 136507624
• Molecular Formula: C19H14BrF2N5O3S
• Molecular Weight: 510.32 g/mol
• Exact Mass: 509.00
• IUPAC Name: N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
• SMILES: Nc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C19H14BrF2N5O3S/c20-10-2-4-11(5-3-10)24-14(28)8-31-19-26-16(23)15(18(30)27-19)25-17(29)9-1-6-12(21)13(22)7-9/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
• InChIKey: PWBJAHPFYLKJKG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 129.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.32
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?

The IUPAC name of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 136507624) is N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

What is the SMILES notation for N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?

The canonical SMILES for N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is Nc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1.

What is the InChIKey of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?

The InChIKey is PWBJAHPFYLKJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N5O3S/c20-10-2-4-11(5-3-10)24-14(28)8-31-19-26-16(23)15(18(30)27-19)25-17(29)9-1-6-12(21)13(22)7-9/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30).

What are the key properties of N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?

N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 510.32 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 136507624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).