N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine

C12H13N7O2S — CID 126840175

IUPACN'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1NCCNc1ncnc2sccc12
InChIInChI=1S/C12H13N7O2S/c1-18-7-17-11(19(20)21)10(18)14-4-3-13-9-8-2-5-22-12(8)16-6-15-9/h2,5-7,14H,3-4H2,1H3,(H,13,15,16)
InChIKeyOJTHATMRHFSDSF-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.86
Rot. Bonds6

About N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine

N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine (PubChem CID 126840175) has the molecular formula C12H13N7O2S and a molecular weight of 319.35 g/mol. Its IUPAC name is N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
PubChem CID126840175
Molecular FormulaC12H13N7O2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC NameN'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
SMILESCn1cnc([N+](=O)[O-])c1NCCNc1ncnc2sccc12
InChIInChI=1S/C12H13N7O2S/c1-18-7-17-11(19(20)21)10(18)14-4-3-13-9-8-2-5-22-12(8)16-6-15-9/h2,5-7,14H,3-4H2,1H3,(H,13,15,16)
InChIKeyOJTHATMRHFSDSF-UHFFFAOYSA-N
XLogP1.86
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The IUPAC name of N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine (CID 126840175) is N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine.
What is the SMILES notation for N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The canonical SMILES for N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine is Cn1cnc([N+](=O)[O-])c1NCCNc1ncnc2sccc12.
What is the InChIKey of N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
The InChIKey is OJTHATMRHFSDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2S/c1-18-7-17-11(19(20)21)10(18)14-4-3-13-9-8-2-5-22-12(8)16-6-15-9/h2,5-7,14H,3-4H2,1H3,(H,13,15,16).
What are the key properties of N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine?
N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine has a molecular weight of 319.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-5-nitroimidazol-4-yl)-N-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 126840175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).