2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate

C12H14N6O4S — CID 139088112

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
SMILESNc1cc(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1.O
InChIInChI=1S/C12H12N6O3S.H2O/c13-9-5-10(14)17-12(16-9)22-6-11(19)15-7-2-1-3-8(4-7)18(20)21;/h1-5H,6H2,(H,15,19)(H4,13,14,16,17);1H2
InChIKeyRJSLHWNKBLOIJC-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.46
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate (PubChem CID 139088112) has the molecular formula C12H14N6O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
PubChem CID139088112
Molecular FormulaC12H14N6O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
SMILESNc1cc(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1.O
InChIInChI=1S/C12H12N6O3S.H2O/c13-9-5-10(14)17-12(16-9)22-6-11(19)15-7-2-1-3-8(4-7)18(20)21;/h1-5H,6H2,(H,15,19)(H4,13,14,16,17);1H2
InChIKeyRJSLHWNKBLOIJC-UHFFFAOYSA-N
XLogP0.46
TPSA181.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.46
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-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 7333902
N-(3-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40628976
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3138497
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7963604
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7183960
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate (CID 139088112) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate is Nc1cc(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1.O.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate?
The InChIKey is RJSLHWNKBLOIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S.H2O/c13-9-5-10(14)17-12(16-9)22-6-11(19)15-7-2-1-3-8(4-7)18(20)21;/h1-5H,6H2,(H,15,19)(H4,13,14,16,17);1H2.
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate has a molecular weight of 338.35 g/mol, XLogP of 0.46, 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-(3-nitrophenyl)acetamide;hydrate is sourced from PubChem (CID 139088112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).