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

C10H12N6O4S — CID 79761690

IUPAC1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(NN)s2)c1=O
InChIInChI=1S/C10H12N6O4S/c1-2-14-5-7(16(19)20)8(17)15(10(14)18)4-6-3-12-9(13-11)21-6/h3,5H,2,4,11H2,1H3,(H,12,13)
InChIKeyYNJBDFBNKHDNNQ-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.27
Rot. Bonds5

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

1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 79761690) has the molecular formula C10H12N6O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID79761690
Molecular FormulaC10H12N6O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(NN)s2)c1=O
InChIInChI=1S/C10H12N6O4S/c1-2-14-5-7(16(19)20)8(17)15(10(14)18)4-6-3-12-9(13-11)21-6/h3,5H,2,4,11H2,1H3,(H,12,13)
InChIKeyYNJBDFBNKHDNNQ-UHFFFAOYSA-N
XLogP-0.27
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.27
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 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione (CID 79761690) is 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(NN)s2)c1=O.
What is the InChIKey of 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is YNJBDFBNKHDNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4S/c1-2-14-5-7(16(19)20)8(17)15(10(14)18)4-6-3-12-9(13-11)21-6/h3,5H,2,4,11H2,1H3,(H,12,13).
What are the key properties of 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 312.31 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 79761690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).