N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine

C9H8N6O2S — CID 80887637

IUPACN-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
SMILESCNc1ncnc(Sc2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N6O2S/c1-10-7-6(15(16)17)8(14-5-13-7)18-9-11-3-2-4-12-9/h2-5H,1H3,(H,10,13,14)
InChIKeyVRDBLRFLPSBYEA-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.37
Rot. Bonds4

About N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine

N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine (PubChem CID 80887637) has the molecular formula C9H8N6O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
PubChem CID80887637
Molecular FormulaC9H8N6O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC NameN-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
SMILESCNc1ncnc(Sc2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N6O2S/c1-10-7-6(15(16)17)8(14-5-13-7)18-9-11-3-2-4-12-9/h2-5H,1H3,(H,10,13,14)
InChIKeyVRDBLRFLPSBYEA-UHFFFAOYSA-N
XLogP1.37
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
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'}

Analyze N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
N-methyl-6-(3-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80885957
N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 112726508
N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 113221502
N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882840
6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80883011
1,1-dimethyl-2-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)hydrazine
CID 22528107
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243
6-N-methyl-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23486915
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
4-N-(2-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889990

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine (CID 80887637) is N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine is CNc1ncnc(Sc2ncccn2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine?
The InChIKey is VRDBLRFLPSBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O2S/c1-10-7-6(15(16)17)8(14-5-13-7)18-9-11-3-2-4-12-9/h2-5H,1H3,(H,10,13,14).
What are the key properties of N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine?
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine has a molecular weight of 264.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80887637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).