6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine

C10H13IN4S — CID 166956818

IUPAC6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine
SMILESCCn1cc(C2=NC(SC)=NCC2)c(I)n1
InChIInChI=1S/C10H13IN4S/c1-3-15-6-7(9(11)14-15)8-4-5-12-10(13-8)16-2/h6H,3-5H2,1-2H3
InChIKeyXWWRLZIONAKGAI-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.42
Rot. Bonds2

About 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine

6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine (PubChem CID 166956818) has the molecular formula C10H13IN4S and a molecular weight of 348.21 g/mol. Its IUPAC name is 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine.

Molecular Properties

Compound Name6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine
PubChem CID166956818
Molecular FormulaC10H13IN4S
Molecular Weight348.21 g/mol
Exact Mass347.99
IUPAC Name6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine
SMILESCCn1cc(C2=NC(SC)=NCC2)c(I)n1
InChIInChI=1S/C10H13IN4S/c1-3-15-6-7(9(11)14-15)8-4-5-12-10(13-8)16-2/h6H,3-5H2,1-2H3
InChIKeyXWWRLZIONAKGAI-UHFFFAOYSA-N
XLogP2.42
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine?
The IUPAC name of 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine (CID 166956818) is 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine.
What is the SMILES notation for 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine?
The canonical SMILES for 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine is CCn1cc(C2=NC(SC)=NCC2)c(I)n1.
What is the InChIKey of 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine?
The InChIKey is XWWRLZIONAKGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN4S/c1-3-15-6-7(9(11)14-15)8-4-5-12-10(13-8)16-2/h6H,3-5H2,1-2H3.
What are the key properties of 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine?
6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine has a molecular weight of 348.21 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-3-iodopyrazol-4-yl)-2-methylsulfanyl-4,5-dihydropyrimidine is sourced from PubChem (CID 166956818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).