2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C14H10N6O2S — CID 694524

IUPAC2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1
InChIInChI=1S/C14H10N6O2S/c21-20(22)10-2-3-11-12(6-10)18-14(17-11)23-8-9-7-19-5-1-4-15-13(19)16-9/h1-7H,8H2,(H,17,18)
InChIKeySIISCIMRSVASCR-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.81
Rot. Bonds4

About 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 694524) has the molecular formula C14H10N6O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID694524
Molecular FormulaC14H10N6O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESO=[N+]([O-])c1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1
InChIInChI=1S/C14H10N6O2S/c21-20(22)10-2-3-11-12(6-10)18-14(17-11)23-8-9-7-19-5-1-4-15-13(19)16-9/h1-7H,8H2,(H,17,18)
InChIKeySIISCIMRSVASCR-UHFFFAOYSA-N
XLogP2.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
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'}

Analyze 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 694524) is 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is O=[N+]([O-])c1ccc2nc(SCc3cn4cccnc4n3)[nH]c2c1.
What is the InChIKey of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is SIISCIMRSVASCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O2S/c21-20(22)10-2-3-11-12(6-10)18-14(17-11)23-8-9-7-19-5-1-4-15-13(19)16-9/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 326.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 694524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).