N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

C16H12BrFN4O3S — CID 136507696

IUPACN-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
SMILESNc1nc(SCc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H12BrFN4O3S/c17-11-5-4-10(25-11)14(23)20-12-13(19)21-16(22-15(12)24)26-7-8-2-1-3-9(18)6-8/h1-6H,7H2,(H,20,23)(H3,19,21,22,24)
InChIKeyWTRQKHOMCDJKAA-UHFFFAOYSA-N
MW439.27 g/mol
LogP3.39
Rot. Bonds5

About N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 136507696) has the molecular formula C16H12BrFN4O3S and a molecular weight of 439.27 g/mol. Its IUPAC name is N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
PubChem CID136507696
Molecular FormulaC16H12BrFN4O3S
Molecular Weight439.27 g/mol
Exact Mass437.98
IUPAC NameN-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
SMILESNc1nc(SCc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H12BrFN4O3S/c17-11-5-4-10(25-11)14(23)20-12-13(19)21-16(22-15(12)24)26-7-8-2-1-3-9(18)6-8/h1-6H,7H2,(H,20,23)(H3,19,21,22,24)
InChIKeyWTRQKHOMCDJKAA-UHFFFAOYSA-N
XLogP3.39
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507718
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507719
N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507705
N-[4-amino-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507720
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-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135705924
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-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507666
N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700725
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135875315
methyl 4-[[2-[[4-amino-5-[(5-bromofuran-2-carbonyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135900535

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 136507696) is N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is Nc1nc(SCc2cccc(F)c2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1.
What is the InChIKey of N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The InChIKey is WTRQKHOMCDJKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O3S/c17-11-5-4-10(25-11)14(23)20-12-13(19)21-16(22-15(12)24)26-7-8-2-1-3-9(18)6-8/h1-6H,7H2,(H,20,23)(H3,19,21,22,24).
What are the key properties of N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 439.27 g/mol, XLogP of 3.39, 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-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 136507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).