N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide

C15H13BrFN3O2S — CID 91642334

IUPACN-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)ccn1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFN3O2S/c16-9-1-4-12(11(17)7-9)18-14(22)8-23-15-19-13(21)5-6-20(15)10-2-3-10/h1,4-7,10H,2-3,8H2,(H,18,22)
InChIKeyMIQUBMBOIUZPLL-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.21
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide

N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide (PubChem CID 91642334) has the molecular formula C15H13BrFN3O2S and a molecular weight of 398.26 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide
PubChem CID91642334
Molecular FormulaC15H13BrFN3O2S
Molecular Weight398.26 g/mol
Exact Mass396.99
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(=O)ccn1C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFN3O2S/c16-9-1-4-12(11(17)7-9)18-14(22)8-23-15-19-13(21)5-6-20(15)10-2-3-10/h1,4-7,10H,2-3,8H2,(H,18,22)
InChIKeyMIQUBMBOIUZPLL-UHFFFAOYSA-N
XLogP3.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 7977899
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(4-bromo-2-fluorophenyl)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 52644614
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 4318099
N-(4-bromophenyl)-2-(1-cyclopropylimidazol-2-yl)sulfanylacetamide
CID 47137410
N-(4-bromo-2-fluorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2197190
N-(4-bromo-2-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343370
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2465391
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541604
N-(4-bromo-2-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 2610371
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide (CID 91642334) is N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nc(=O)ccn1C1CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MIQUBMBOIUZPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O2S/c16-9-1-4-12(11(17)7-9)18-14(22)8-23-15-19-13(21)5-6-20(15)10-2-3-10/h1,4-7,10H,2-3,8H2,(H,18,22).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 398.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(1-cyclopropyl-4-oxopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 91642334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).