4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

C9H11N7O3S — CID 106384288

IUPAC4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1nc(NN)nc(NCc2csc(=O)[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O3S/c1-4-6(16(18)19)7(14-8(12-4)15-10)11-2-5-3-20-9(17)13-5/h3H,2,10H2,1H3,(H,13,17)(H2,11,12,14,15)
InChIKeyVOPGHIGREQXMCA-UHFFFAOYSA-N
MW297.30 g/mol
LogP0.34
Rot. Bonds5

About 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106384288) has the molecular formula C9H11N7O3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106384288
Molecular FormulaC9H11N7O3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1nc(NN)nc(NCc2csc(=O)[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O3S/c1-4-6(16(18)19)7(14-8(12-4)15-10)11-2-5-3-20-9(17)13-5/h3H,2,10H2,1H3,(H,13,17)(H2,11,12,14,15)
InChIKeyVOPGHIGREQXMCA-UHFFFAOYSA-N
XLogP0.34
TPSA151.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106384288) is 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is Cc1nc(NN)nc(NCc2csc(=O)[nH]2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is VOPGHIGREQXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3S/c1-4-6(16(18)19)7(14-8(12-4)15-10)11-2-5-3-20-9(17)13-5/h3H,2,10H2,1H3,(H,13,17)(H2,11,12,14,15).
What are the key properties of 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 297.30 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106384288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).