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

C9H8N6O2S — CID 114044822

IUPACN-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
SMILESCNc1ncc([N+](=O)[O-])c(Sc2ccncn2)n1
InChIInChI=1S/C9H8N6O2S/c1-10-9-12-4-6(15(16)17)8(14-9)18-7-2-3-11-5-13-7/h2-5H,1H3,(H,10,12,14)
InChIKeyQBVSMIMMZYAQPV-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.37
Rot. Bonds4

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

N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine (PubChem CID 114044822) has the molecular formula C9H8N6O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
PubChem CID114044822
Molecular FormulaC9H8N6O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC NameN-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
SMILESCNc1ncc([N+](=O)[O-])c(Sc2ccncn2)n1
InChIInChI=1S/C9H8N6O2S/c1-10-9-12-4-6(15(16)17)8(14-9)18-7-2-3-11-5-13-7/h2-5H,1H3,(H,10,12,14)
InChIKeyQBVSMIMMZYAQPV-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'}

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Related Compounds

N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 114044807
N-methyl-5-nitro-4-pyridin-4-ylpyrimidin-2-amine
CID 114044551
5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80884370
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
CID 114044801
2-chloro-4-(4-methylpyrimidin-2-yl)sulfanyl-5-nitropyrimidine
CID 114044420
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405
2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine
CID 114045332
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]pyrazine
CID 63380617
2,4-bis(methylsulfanyl)-5-nitropyrimidine
CID 119098645
[5-nitro-2-(2-phenylhydrazinyl)pyrimidin-4-yl] thiocyanate
CID 121224481
N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 114044107
N-ethyl-6-methyl-4-pyrimidin-4-ylsulfanylthieno[2,3-d]pyrimidin-2-amine
CID 103335001

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine?
The IUPAC name of N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine (CID 114044822) is N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine?
The canonical SMILES for N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine is CNc1ncc([N+](=O)[O-])c(Sc2ccncn2)n1.
What is the InChIKey of N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine?
The InChIKey is QBVSMIMMZYAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O2S/c1-10-9-12-4-6(15(16)17)8(14-9)18-7-2-3-11-5-13-7/h2-5H,1H3,(H,10,12,14).
What are the key properties of N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine?
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-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-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 114044822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).