2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

C15H10N8O4S — CID 108773843

IUPAC2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
SMILESNc1ncnc(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)c1[N+](=O)[O-]
InChIInChI=1S/C15H10N8O4S/c16-11-10(23(26)27)12(18-6-17-11)19-15-21-20-9(28-15)5-22-13(24)7-3-1-2-4-8(7)14(22)25/h1-4,6H,5H2,(H3,16,17,18,19,21)
InChIKeyQNZHRPDCYUVIKK-UHFFFAOYSA-N
MW398.36 g/mol
LogP1.36
Rot. Bonds5

About 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione

2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 108773843) has the molecular formula C15H10N8O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
PubChem CID108773843
Molecular FormulaC15H10N8O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
SMILESNc1ncnc(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)c1[N+](=O)[O-]
InChIInChI=1S/C15H10N8O4S/c16-11-10(23(26)27)12(18-6-17-11)19-15-21-20-9(28-15)5-22-13(24)7-3-1-2-4-8(7)14(22)25/h1-4,6H,5H2,(H3,16,17,18,19,21)
InChIKeyQNZHRPDCYUVIKK-UHFFFAOYSA-N
XLogP1.36
TPSA170.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (CID 108773843) is 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is Nc1ncnc(Nc2nnc(CN3C(=O)c4ccccc4C3=O)s2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is QNZHRPDCYUVIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N8O4S/c16-11-10(23(26)27)12(18-6-17-11)19-15-21-20-9(28-15)5-22-13(24)7-3-1-2-4-8(7)14(22)25/h1-4,6H,5H2,(H3,16,17,18,19,21).
What are the key properties of 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 398.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 108773843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).