methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate

C9H13N5O4S — CID 114045253

IUPACmethyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(NN)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4S/c1-5-7(14(16)17)8(12-9(11-5)13-10)19-4-3-6(15)18-2/h3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyRZWMGXKUPDJWQO-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.63
Rot. Bonds6

About methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate

methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate (PubChem CID 114045253) has the molecular formula C9H13N5O4S and a molecular weight of 287.30 g/mol. Its IUPAC name is methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate
PubChem CID114045253
Molecular FormulaC9H13N5O4S
Molecular Weight287.30 g/mol
Exact Mass287.07
IUPAC Namemethyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(NN)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4S/c1-5-7(14(16)17)8(12-9(11-5)13-10)19-4-3-6(15)18-2/h3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyRZWMGXKUPDJWQO-UHFFFAOYSA-N
XLogP0.63
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
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

methyl 3-(5-chloro-2-hydrazinylpyrimidin-4-yl)sulfanylpropanoate
CID 80922919
[4-methyl-5-nitro-6-(oxolan-2-ylmethylsulfanyl)pyrimidin-2-yl]hydrazine
CID 114045275
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
CID 142411399
[4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-yl]hydrazine
CID 114045260
2-hydrazinyl-N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyrimidin-4-amine
CID 114045068
3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163701
2-hydrazinyl-6-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyrimidin-4-amine
CID 114045206
[4-methyl-5-nitro-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-yl]hydrazine
CID 114045195
1,1-difluoro-3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 114094055
N-hexan-2-yl-2-hydrazinyl-6-methyl-5-nitropyrimidin-4-amine
CID 114045013
N-(2,3-dimethylbutyl)-2-hydrazinyl-6-methyl-5-nitropyrimidin-4-amine
CID 114045065
1-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)piperidin-4-ol
CID 114045121

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate (CID 114045253) is methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(NN)nc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is RZWMGXKUPDJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S/c1-5-7(14(16)17)8(12-9(11-5)13-10)19-4-3-6(15)18-2/h3-4,10H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 287.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 114045253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).