2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide

C16H17Br2N7O2S2 — CID 90481454

IUPAC2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide
SMILESCN(C)C=O.CSc1nc(N)nc(SCC(=O)Nc2ncc(Br)cc2Br)c1C#N
InChIInChI=1S/C13H10Br2N6OS2.C3H7NO/c1-23-11-7(3-16)12(21-13(17)20-11)24-5-9(22)19-10-8(15)2-6(14)4-18-10;1-4(2)3-5/h2,4H,5H2,1H3,(H2,17,20,21)(H,18,19,22);3H,1-2H3
InChIKeyWKSAQJRXLAULTM-UHFFFAOYSA-N
MW563.30 g/mol
LogP3.01
Rot. Bonds6

About 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide (PubChem CID 90481454) has the molecular formula C16H17Br2N7O2S2 and a molecular weight of 563.30 g/mol. Its IUPAC name is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide.

Molecular Properties

Compound Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide
PubChem CID90481454
Molecular FormulaC16H17Br2N7O2S2
Molecular Weight563.30 g/mol
Exact Mass560.93
IUPAC Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide
SMILESCN(C)C=O.CSc1nc(N)nc(SCC(=O)Nc2ncc(Br)cc2Br)c1C#N
InChIInChI=1S/C13H10Br2N6OS2.C3H7NO/c1-23-11-7(3-16)12(21-13(17)20-11)24-5-9(22)19-10-8(15)2-6(14)4-18-10;1-4(2)3-5/h2,4H,5H2,1H3,(H2,17,20,21)(H,18,19,22);3H,1-2H3
InChIKeyWKSAQJRXLAULTM-UHFFFAOYSA-N
XLogP3.01
TPSA137.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3-butoxyphenyl)acetamide
CID 5231100
2-amino-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 689226
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
ethyl 5-[[2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanylacetyl]amino]-4-isocyano-3-methylthiophene-2-carboxylate
CID 58964574
N-(3,5-dibromo-2-pyridinyl)-2-pyridin-2-ylsulfanylacetamide
CID 1238973
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16751203
2-amino-4-methylsulfanyl-6-[2-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]sulfanylpyrimidine-5-carbonitrile
CID 58119098
N-(3,5-dibromo-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3522740
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;N,N-dimethylformamide
CID 90481403
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,5-dibromo-2-pyridinyl)acetamide
CID 1118802
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide?
The IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide (CID 90481454) is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide.
What is the SMILES notation for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide?
The canonical SMILES for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide is CN(C)C=O.CSc1nc(N)nc(SCC(=O)Nc2ncc(Br)cc2Br)c1C#N.
What is the InChIKey of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide?
The InChIKey is WKSAQJRXLAULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N6OS2.C3H7NO/c1-23-11-7(3-16)12(21-13(17)20-11)24-5-9(22)19-10-8(15)2-6(14)4-18-10;1-4(2)3-5/h2,4H,5H2,1H3,(H2,17,20,21)(H,18,19,22);3H,1-2H3.
What are the key properties of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide?
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide has a molecular weight of 563.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-(3,5-dibromo-2-pyridinyl)acetamide;N,N-dimethylformamide is sourced from PubChem (CID 90481454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).