N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine

C12H12N4O2S — CID 80884707

IUPACN,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
SMILESCNc1ncnc(Sc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H12N4O2S/c1-8-11(13-2)14-7-15-12(8)19-10-6-4-3-5-9(10)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKeyCXFGJEXJFOIXSH-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.89
Rot. Bonds4

About N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine

N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine (PubChem CID 80884707) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
PubChem CID80884707
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
SMILESCNc1ncnc(Sc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H12N4O2S/c1-8-11(13-2)14-7-15-12(8)19-10-6-4-3-5-9(10)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKeyCXFGJEXJFOIXSH-UHFFFAOYSA-N
XLogP2.89
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,5-dimethyl-6-(2-methylphenyl)sulfanylpyrimidin-4-amine
CID 80886105
N,5-dimethyl-6-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80883862
4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
CID 63731231
5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 114073819
5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80884370
4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
CID 9110657
4-fluoro-6-(2-nitrophenyl)sulfanylpyrimidine
CID 115417324
5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097263
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid
CID 62702127
N-ethyl-5-methyl-6-(2-methylphenyl)sulfanylpyrimidin-4-amine
CID 80885549
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
The IUPAC name of N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine (CID 80884707) is N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine.
What is the SMILES notation for N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
The canonical SMILES for N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine is CNc1ncnc(Sc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
The InChIKey is CXFGJEXJFOIXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8-11(13-2)14-7-15-12(8)19-10-6-4-3-5-9(10)16(17)18/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine?
N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine has a molecular weight of 276.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 80884707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).