2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine

C10H11N5O2S — CID 162520226

IUPAC2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine
SMILESCSc1ncc(C(C)n2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C10H11N5O2S/c1-7(8-3-11-10(18-2)12-4-8)14-6-9(5-13-14)15(16)17/h3-7H,1-2H3
InChIKeyDMXJDEWRXNLSFC-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.91
Rot. Bonds4

About 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine

2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine (PubChem CID 162520226) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine
PubChem CID162520226
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine
SMILESCSc1ncc(C(C)n2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C10H11N5O2S/c1-7(8-3-11-10(18-2)12-4-8)14-6-9(5-13-14)15(16)17/h3-7H,1-2H3
InChIKeyDMXJDEWRXNLSFC-UHFFFAOYSA-N
XLogP1.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.91
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-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine (CID 162520226) is 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine is CSc1ncc(C(C)n2cc([N+](=O)[O-])cn2)cn1.
What is the InChIKey of 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine?
The InChIKey is DMXJDEWRXNLSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-7(8-3-11-10(18-2)12-4-8)14-6-9(5-13-14)15(16)17/h3-7H,1-2H3.
What are the key properties of 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine?
2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine has a molecular weight of 265.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[1-(4-nitropyrazol-1-yl)ethyl]pyrimidine is sourced from PubChem (CID 162520226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).