N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide

C13H9N7O4S — CID 56678632

IUPACN-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)nc1
InChIInChI=1S/C13H9N7O4S/c21-10(19-22)8-5-14-12(15-6-8)16-13-18-17-11(25-13)7-1-3-9(4-2-7)20(23)24/h1-6,22H,(H,19,21)(H,14,15,16,18)
InChIKeyLGIHMPQXFSKLKK-UHFFFAOYSA-N
MW359.33 g/mol
LogP1.77
Rot. Bonds5

About N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide (PubChem CID 56678632) has the molecular formula C13H9N7O4S and a molecular weight of 359.33 g/mol. Its IUPAC name is N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide
PubChem CID56678632
Molecular FormulaC13H9N7O4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC NameN-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)nc1
InChIInChI=1S/C13H9N7O4S/c21-10(19-22)8-5-14-12(15-6-8)16-13-18-17-11(25-13)7-1-3-9(4-2-7)20(23)24/h1-6,22H,(H,19,21)(H,14,15,16,18)
InChIKeyLGIHMPQXFSKLKK-UHFFFAOYSA-N
XLogP1.77
TPSA156.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide (CID 56678632) is N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide is O=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)nc1.
What is the InChIKey of N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is LGIHMPQXFSKLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O4S/c21-10(19-22)8-5-14-12(15-6-8)16-13-18-17-11(25-13)7-1-3-9(4-2-7)20(23)24/h1-6,22H,(H,19,21)(H,14,15,16,18).
What are the key properties of N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide?
N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 359.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 56678632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).