3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol

C8H13N5O3S — CID 80927305

IUPAC3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3S/c1-5(2-3-14)17-8-6(13(15)16)7(12-9)10-4-11-8/h4-5,14H,2-3,9H2,1H3,(H,10,11,12)
InChIKeyUWPCAZRETZPWJW-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.53
Rot. Bonds6

About 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol

3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol (PubChem CID 80927305) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
PubChem CID80927305
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3S/c1-5(2-3-14)17-8-6(13(15)16)7(12-9)10-4-11-8/h4-5,14H,2-3,9H2,1H3,(H,10,11,12)
InChIKeyUWPCAZRETZPWJW-UHFFFAOYSA-N
XLogP0.53
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)oxyethanol
CID 80912433
2-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 114235264
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
6-hydrazinyl-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102908987
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 80897150
(5-nitro-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80926659
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 80905174
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
[6-(1-methoxypropan-2-yloxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80925033

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol?
The IUPAC name of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol (CID 80927305) is 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol is CC(CCO)Sc1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol?
The InChIKey is UWPCAZRETZPWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-5(2-3-14)17-8-6(13(15)16)7(12-9)10-4-11-8/h4-5,14H,2-3,9H2,1H3,(H,10,11,12).
What are the key properties of 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol?
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol has a molecular weight of 259.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 80927305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).