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

C20H14F5N5O4S — CID 136507601

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

N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 136507601) has the molecular formula C20H14F5N5O4S and a molecular weight of 515.42 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
• PubChem CID: 136507601
• Molecular Formula: C20H14F5N5O4S
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.07
• IUPAC Name: N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
• SMILES: Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C20H14F5N5O4S/c21-12-6-1-9(7-13(12)22)17(32)28-15-16(26)29-19(30-18(15)33)35-8-14(31)27-10-2-4-11(5-3-10)34-20(23,24)25/h1-7H,8H2,(H,27,31)(H,28,32)(H3,26,29,30,33)
• InChIKey: QJTZULMTKINAIZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	3.51
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-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?

The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 136507601) is N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

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

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

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

The InChIKey is QJTZULMTKINAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F5N5O4S/c21-12-6-1-9(7-13(12)22)17(32)28-15-16(26)29-19(30-18(15)33)35-8-14(31)27-10-2-4-11(5-3-10)34-20(23,24)25/h1-7H,8H2,(H,27,31)(H,28,32)(H3,26,29,30,33).

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

N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 515.42 g/mol, XLogP of 3.51, 7 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-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 136507601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).