3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione

C9H10N6O4S — CID 79764021

IUPAC3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(NN)s2)c1=O
InChIInChI=1S/C9H10N6O4S/c1-13-4-6(15(18)19)7(16)14(9(13)17)3-5-2-11-8(12-10)20-5/h2,4H,3,10H2,1H3,(H,11,12)
InChIKeyJZWSDOSNUXPGCA-UHFFFAOYSA-N
MW298.28 g/mol
LogP-0.75
Rot. Bonds4

About 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione

3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 79764021) has the molecular formula C9H10N6O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID79764021
Molecular FormulaC9H10N6O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(NN)s2)c1=O
InChIInChI=1S/C9H10N6O4S/c1-13-4-6(15(18)19)7(16)14(9(13)17)3-5-2-11-8(12-10)20-5/h2,4H,3,10H2,1H3,(H,11,12)
InChIKeyJZWSDOSNUXPGCA-UHFFFAOYSA-N
XLogP-0.75
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 79764021) is 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(NN)s2)c1=O.
What is the InChIKey of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is JZWSDOSNUXPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O4S/c1-13-4-6(15(18)19)7(16)14(9(13)17)3-5-2-11-8(12-10)20-5/h2,4H,3,10H2,1H3,(H,11,12).
What are the key properties of 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 298.28 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 79764021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).