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

C18H13BrF3N5O4S — CID 136507666

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
SMILESNc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H13BrF3N5O4S/c19-11-6-5-10(31-11)15(29)25-13-14(23)26-17(27-16(13)30)32-7-12(28)24-9-4-2-1-3-8(9)18(20,21)22/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyKROQRXWXEJXSJQ-UHFFFAOYSA-N
MW532.30 g/mol
LogP3.71
Rot. Bonds6

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

N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 136507666) has the molecular formula C18H13BrF3N5O4S and a molecular weight of 532.30 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
PubChem CID136507666
Molecular FormulaC18H13BrF3N5O4S
Molecular Weight532.30 g/mol
Exact Mass530.98
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
SMILESNc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C18H13BrF3N5O4S/c19-11-6-5-10(31-11)15(29)25-13-14(23)26-17(27-16(13)30)32-7-12(28)24-9-4-2-1-3-8(9)18(20,21)22/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyKROQRXWXEJXSJQ-UHFFFAOYSA-N
XLogP3.71
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.30
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135701184
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135875315
N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507671
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135705924
N-[4-amino-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507720
N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507705
N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507718
methyl 4-[[2-[[4-amino-5-[(5-bromofuran-2-carbonyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135900535
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507696
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507719
2-[(5-ethyl-6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135500217
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7250950

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 136507666) is N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)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-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1NC(=O)c1ccc(Br)o1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The InChIKey is KROQRXWXEJXSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5O4S/c19-11-6-5-10(31-11)15(29)25-13-14(23)26-17(27-16(13)30)32-7-12(28)24-9-4-2-1-3-8(9)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-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 532.30 g/mol, XLogP of 3.71, 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-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 136507666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).