2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine

C9H9N7O2S — CID 80885230

IUPAC2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(N)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H9N7O2S/c10-5-2-1-4(16(17)18)8(13-5)19-9-14-6(11)3-7(12)15-9/h1-3H,(H2,10,13)(H4,11,12,14,15)
InChIKeyMCTZBJVXTAZAQF-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.68
Rot. Bonds3

About 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine

2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine (PubChem CID 80885230) has the molecular formula C9H9N7O2S and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
PubChem CID80885230
Molecular FormulaC9H9N7O2S
Molecular Weight279.29 g/mol
Exact Mass279.05
IUPAC Name2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(N)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H9N7O2S/c10-5-2-1-4(16(17)18)8(13-5)19-9-14-6(11)3-7(12)15-9/h1-3H,(H2,10,13)(H4,11,12,14,15)
InChIKeyMCTZBJVXTAZAQF-UHFFFAOYSA-N
XLogP0.68
TPSA159.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

6-(2,5-difluorophenyl)sulfanyl-5-nitropyridin-2-amine
CID 80884801
6-tert-butylsulfanyl-5-nitropyridin-2-amine
CID 80888606
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyridin-2-amine
CID 80889283
5-nitro-6-quinazolin-4-ylsulfanylpyridin-2-amine
CID 80873514
5-nitro-6-pentylsulfanylpyridin-2-amine
CID 107765410
6-chloro-5-nitropyridin-2-amine
CID 3069277
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
CID 115932586
3-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 80891363
5-nitro-6-pyridin-4-ylpyridin-2-amine
CID 13309018
2-(3-fluoro-2-nitrophenyl)sulfanylpyrimidine-4,6-diamine
CID 62688960
6-chloro-2-(2,5-dichlorophenyl)sulfanyl-3-nitropyridine
CID 43260475
6-(5-chloro-1-benzofuran-2-yl)-5-nitropyridin-2-amine
CID 114734766

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine (CID 80885230) is 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2nc(N)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The InChIKey is MCTZBJVXTAZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O2S/c10-5-2-1-4(16(17)18)8(13-5)19-9-14-6(11)3-7(12)15-9/h1-3H,(H2,10,13)(H4,11,12,14,15).
What are the key properties of 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine has a molecular weight of 279.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-nitro-2-pyridinyl)sulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80885230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).