2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine

C11H13N7O2S — CID 62251379

IUPAC2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNNc1ccc([N+](=O)[O-])cc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C11H13N7O2S/c12-9-4-10(13)16-11(15-9)21-5-6-3-7(18(19)20)1-2-8(6)17-14/h1-4,17H,5,14H2,(H4,12,13,15,16)
InChIKeyOJAJYNRPLYLYBC-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.13
Rot. Bonds5

About 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 62251379) has the molecular formula C11H13N7O2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID62251379
Molecular FormulaC11H13N7O2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNNc1ccc([N+](=O)[O-])cc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C11H13N7O2S/c12-9-4-10(13)16-11(15-9)21-5-6-3-7(18(19)20)1-2-8(6)17-14/h1-4,17H,5,14H2,(H4,12,13,15,16)
InChIKeyOJAJYNRPLYLYBC-UHFFFAOYSA-N
XLogP1.13
TPSA159.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-nitro-2-(pyrimidin-2-ylsulfanylmethyl)phenyl]hydrazine
CID 55050904
[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 62245269
[2-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 62250634
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 63482048
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]ethanol
CID 62252511
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114234608
2-hydrazinyl-5-nitroaniline
CID 130769325
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
3-[(2-hydrazinyl-5-nitrophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63770628

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 62251379) is 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine is NNc1ccc([N+](=O)[O-])cc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is OJAJYNRPLYLYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O2S/c12-9-4-10(13)16-11(15-9)21-5-6-3-7(18(19)20)1-2-8(6)17-14/h1-4,17H,5,14H2,(H4,12,13,15,16).
What are the key properties of 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 307.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 62251379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).