N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide

C18H14F3N5O4S — CID 135529335

About N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135529335) has the molecular formula C18H14F3N5O4S and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
• PubChem CID: 135529335
• Molecular Formula: C18H14F3N5O4S
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.07
• IUPAC Name: N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
• SMILES: Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccco1
• InChI: InChI=1S/C18H14F3N5O4S/c19-18(20,21)9-3-1-4-10(7-9)23-12(27)8-31-17-25-14(22)13(16(29)26-17)24-15(28)11-5-2-6-30-11/h1-7H,8H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
• InChIKey: SUDISJDQJJBIOQ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 143.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	2.95
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-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide?

The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135529335) is N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide is Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1NC(=O)c1ccco1.

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

The InChIKey is SUDISJDQJJBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4S/c19-18(20,21)9-3-1-4-10(7-9)23-12(27)8-31-17-25-14(22)13(16(29)26-17)24-15(28)11-5-2-6-30-11/h1-7H,8H2,(H,23,27)(H,24,28)(H3,22,25,26,29).

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

N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 2.95, 6 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-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135529335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).