2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine

C10H11N5O2S — CID 21399790

IUPAC2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine
SMILESCCn1c([N+](=O)[O-])cnc1CSc1ncccn1
InChIInChI=1S/C10H11N5O2S/c1-2-14-8(13-6-9(14)15(16)17)7-18-10-11-4-3-5-12-10/h3-6H,2,7H2,1H3
InChIKeyHAIBHEGDPUESDN-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.89
Rot. Bonds5

About 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine

2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine (PubChem CID 21399790) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine
PubChem CID21399790
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine
SMILESCCn1c([N+](=O)[O-])cnc1CSc1ncccn1
InChIInChI=1S/C10H11N5O2S/c1-2-14-8(13-6-9(14)15(16)17)7-18-10-11-4-3-5-12-10/h3-6H,2,7H2,1H3
InChIKeyHAIBHEGDPUESDN-UHFFFAOYSA-N
XLogP1.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine (CID 21399790) is 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine is CCn1c([N+](=O)[O-])cnc1CSc1ncccn1.
What is the InChIKey of 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine?
The InChIKey is HAIBHEGDPUESDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-2-14-8(13-6-9(14)15(16)17)7-18-10-11-4-3-5-12-10/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine?
2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine has a molecular weight of 265.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 21399790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).