hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

C7H12N6O2S — CID 66337524

IUPAChydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESNNOC(=O)CCSc1nc(N)cc(N)n1
InChIInChI=1S/C7H12N6O2S/c8-4-3-5(9)12-7(11-4)16-2-1-6(14)15-13-10/h3,13H,1-2,10H2,(H4,8,9,11,12)
InChIKeyIRFQOJXYCSMWSF-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.96
Rot. Bonds5

About hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate

hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (PubChem CID 66337524) has the molecular formula C7H12N6O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namehydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
PubChem CID66337524
Molecular FormulaC7H12N6O2S
Molecular Weight244.28 g/mol
Exact Mass244.07
IUPAC Namehydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
SMILESNNOC(=O)CCSc1nc(N)cc(N)n1
InChIInChI=1S/C7H12N6O2S/c8-4-3-5(9)12-7(11-4)16-2-1-6(14)15-13-10/h3,13H,1-2,10H2,(H4,8,9,11,12)
InChIKeyIRFQOJXYCSMWSF-UHFFFAOYSA-N
XLogP-0.96
TPSA142.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
N-cyclopropyl-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 62627578
hydrazinyl 3-[(3-amino-2-pyridinyl)sulfanyl]propanoate
CID 66338434
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 39049006
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
hydrazinyl 3-(2-amino-5-methoxyphenyl)sulfanylpropanoate
CID 79511407
hydrazinyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 66338804
hydrazinyl 3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 66337521
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
CID 80885615

Frequently Asked Questions

What is the IUPAC name of hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate (CID 66337524) is hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is NNOC(=O)CCSc1nc(N)cc(N)n1.
What is the InChIKey of hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is IRFQOJXYCSMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O2S/c8-4-3-5(9)12-7(11-4)16-2-1-6(14)15-13-10/h3,13H,1-2,10H2,(H4,8,9,11,12).
What are the key properties of hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate?
hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 244.28 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 66337524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).