2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide

C18H14Br2N4O3S — CID 6615449

IUPAC2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide
SMILESO=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br
InChIInChI=1S/C18H14Br2N4O3S/c19-11-7-13(20)15(21-8-11)22-14(25)9-28-18-23-16(26)12(17(27)24-18)6-10-4-2-1-3-5-10/h1-5,7-8,12H,6,9H2,(H,21,22,25)(H,23,24,26,27)
InChIKeyGSASWLJWKKDHGF-UHFFFAOYSA-N
MW526.21 g/mol
LogP3.15
Rot. Bonds5

About 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide

2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide (PubChem CID 6615449) has the molecular formula C18H14Br2N4O3S and a molecular weight of 526.21 g/mol. Its IUPAC name is 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide
PubChem CID6615449
Molecular FormulaC18H14Br2N4O3S
Molecular Weight526.21 g/mol
Exact Mass523.92
IUPAC Name2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide
SMILESO=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br
InChIInChI=1S/C18H14Br2N4O3S/c19-11-7-13(20)15(21-8-11)22-14(25)9-28-18-23-16(26)12(17(27)24-18)6-10-4-2-1-3-5-10/h1-5,7-8,12H,6,9H2,(H,21,22,25)(H,23,24,26,27)
InChIKeyGSASWLJWKKDHGF-UHFFFAOYSA-N
XLogP3.15
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.21
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromopyridin-2-yl)-2-[(5-ethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetamide
CID 3129219
N-(5-bromopyridin-2-yl)-2-[(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)sulfanyl]propanamide
CID 135505425
5-(4-Bromobenzyl)-2-(2-pyridinylimino)-1,3-thiazolidin-4-one
CID 135473285
2-[1-(4-bromophenyl)-3-oxobutyl]-N,N'-dipyridin-2-ylpropanediamide
CID 172459999
2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydro-2-pyrimidinyl)thio]-N-(4-methyl-2-pyridinyl)acetamide
CID 2894033
N-(5-bromopyridin-2-yl)-2-phenylacetamide
CID 783419
2-(4-bromophenyl)-N-(pyridin-2-yl)acetamide
CID 670096
2-[(5-benzyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]-N-(5-bromopyridin-2-yl)acetamide
CID 2893642
2-[(5-Benzyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N~1~-(2-pyridyl)acetamide
CID 3338350
2-[(4,6-Dioxo-5-phenyl-1,4,5,6-tetrahydro-2-pyrimidinyl)sulfanyl]-N~1~-(2-pyridyl)acetamide
CID 4011702
N-(5-chloropyridin-2-yl)-2-[(4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetamide
CID 5133463
2-(3-bromopropylsulfanyl)-6-methyl-4-phenyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 139215161

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide (CID 6615449) is 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide is O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br.
What is the InChIKey of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide?
The InChIKey is GSASWLJWKKDHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O3S/c19-11-7-13(20)15(21-8-11)22-14(25)9-28-18-23-16(26)12(17(27)24-18)6-10-4-2-1-3-5-10/h1-5,7-8,12H,6,9H2,(H,21,22,25)(H,23,24,26,27).
What are the key properties of 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide?
2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide has a molecular weight of 526.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dibromo-2-pyridinyl)acetamide is sourced from PubChem (CID 6615449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).