2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide

C12H12N6O3S — CID 3138497

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N6O3S/c13-9-5-10(14)17-12(16-9)22-6-11(19)15-7-3-1-2-4-8(7)18(20)21/h1-5H,6H2,(H,15,19)(H4,13,14,16,17)
InChIKeyUSXFVAOETRKTCF-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.28
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 3138497) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID3138497
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N6O3S/c13-9-5-10(14)17-12(16-9)22-6-11(19)15-7-3-1-2-4-8(7)18(20)21/h1-5H,6H2,(H,15,19)(H4,13,14,16,17)
InChIKeyUSXFVAOETRKTCF-UHFFFAOYSA-N
XLogP1.28
TPSA150.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 18160681
N-(2-bromophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1143775
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 2224520
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 4805262
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 596702
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
2-(3-hydroxyphenyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 104590183
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
N-(3-amino-2-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 61296037
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide (CID 3138497) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is Nc1cc(N)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is USXFVAOETRKTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c13-9-5-10(14)17-12(16-9)22-6-11(19)15-7-3-1-2-4-8(7)18(20)21/h1-5H,6H2,(H,15,19)(H4,13,14,16,17).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 320.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3138497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).