2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine

C13H17N5O3S — CID 4167255

IUPAC2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine
SMILESCCCCSc1ncc(OCc2ncc([N+](=O)[O-])n2C)cn1
InChIInChI=1S/C13H17N5O3S/c1-3-4-5-22-13-15-6-10(7-16-13)21-9-11-14-8-12(17(11)2)18(19)20/h6-8H,3-5,9H2,1-2H3
InChIKeyUIYJVQGACVFUQF-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.59
Rot. Bonds8

About 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine

2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine (PubChem CID 4167255) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine.

Molecular Properties

Compound Name2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine
PubChem CID4167255
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine
SMILESCCCCSc1ncc(OCc2ncc([N+](=O)[O-])n2C)cn1
InChIInChI=1S/C13H17N5O3S/c1-3-4-5-22-13-15-6-10(7-16-13)21-9-11-14-8-12(17(11)2)18(19)20/h6-8H,3-5,9H2,1-2H3
InChIKeyUIYJVQGACVFUQF-UHFFFAOYSA-N
XLogP2.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine?
The IUPAC name of 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine (CID 4167255) is 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine.
What is the SMILES notation for 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine?
The canonical SMILES for 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine is CCCCSc1ncc(OCc2ncc([N+](=O)[O-])n2C)cn1.
What is the InChIKey of 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine?
The InChIKey is UIYJVQGACVFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-3-4-5-22-13-15-6-10(7-16-13)21-9-11-14-8-12(17(11)2)18(19)20/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine?
2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine has a molecular weight of 323.38 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-[(1-methyl-5-nitroimidazol-2-yl)methoxy]pyrimidine is sourced from PubChem (CID 4167255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).