5-nitro-6-phenylsulfanylpyrimidin-4-amine

C10H8N4O2S — CID 4121200

IUPAC5-nitro-6-phenylsulfanylpyrimidin-4-amine
SMILESNc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O2S/c11-9-8(14(15)16)10(13-6-12-9)17-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13)
InChIKeyPDLJHTDPXHISGM-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.12
Rot. Bonds3

About 5-nitro-6-phenylsulfanylpyrimidin-4-amine

5-nitro-6-phenylsulfanylpyrimidin-4-amine (PubChem CID 4121200) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-nitro-6-phenylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-phenylsulfanylpyrimidin-4-amine
PubChem CID4121200
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name5-nitro-6-phenylsulfanylpyrimidin-4-amine
SMILESNc1ncnc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O2S/c11-9-8(14(15)16)10(13-6-12-9)17-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13)
InChIKeyPDLJHTDPXHISGM-UHFFFAOYSA-N
XLogP2.12
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.12
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

N4-methyl-6-[(4-chlorophenyl)thio]-5-nitropyrimidin-4-amine
CID 2822060
6-((4-Chlorophenyl)thio)-5-nitropyrimidin-4-amine
CID 2959049
[6-[Benzyl(methyl)amino]-5-nitropyrimidin-4-yl] thiocyanate
CID 142762710
5-Nitro-6-(p-tolylthio)pyrimidin-4-amine
CID 2958578
[6-(Benzylamino)-5-nitropyrimidin-4-yl] thiocyanate
CID 162644773
[5-Nitro-6-(2-phenylethylamino)pyrimidin-4-yl] thiocyanate
CID 162659524
5-nitro-6-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrimidin-4-amine
CID 4276124
[6-(methylamino)-5-nitro-2-[(E)-2-phenylethenyl]pyrimidin-4-yl] thiocyanate
CID 162649745
[6-[Benzyl(propan-2-yl)amino]-5-nitropyrimidin-4-yl] thiocyanate
CID 162670266
[2-(4-Fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate
CID 21080992
4,6-Bisbenzylthio-5-nitropyrimidine
CID 85627288
4,6-Bis[(4-fluorophenyl)sulfanyl]-5-nitropyrimidine
CID 11837238

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-phenylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-nitro-6-phenylsulfanylpyrimidin-4-amine (CID 4121200) is 5-nitro-6-phenylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-phenylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-phenylsulfanylpyrimidin-4-amine is Nc1ncnc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-phenylsulfanylpyrimidin-4-amine?
The InChIKey is PDLJHTDPXHISGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S/c11-9-8(14(15)16)10(13-6-12-9)17-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13).
What are the key properties of 5-nitro-6-phenylsulfanylpyrimidin-4-amine?
5-nitro-6-phenylsulfanylpyrimidin-4-amine has a molecular weight of 248.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-phenylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 4121200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).