2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine

C16H18N4S — CID 67391239

IUPAC2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine
SMILESCCCCc1ccn(-c2ncc(C)c(-c3cccs3)n2)n1
InChIInChI=1S/C16H18N4S/c1-3-4-6-13-8-9-20(19-13)16-17-11-12(2)15(18-16)14-7-5-10-21-14/h5,7-11H,3-4,6H2,1-2H3
InChIKeyJSLWDQDLCHGGBZ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds5

About 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine

2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine (PubChem CID 67391239) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine
PubChem CID67391239
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine
SMILESCCCCc1ccn(-c2ncc(C)c(-c3cccs3)n2)n1
InChIInChI=1S/C16H18N4S/c1-3-4-6-13-8-9-20(19-13)16-17-11-12(2)15(18-16)14-7-5-10-21-14/h5,7-11H,3-4,6H2,1-2H3
InChIKeyJSLWDQDLCHGGBZ-UHFFFAOYSA-N
XLogP4.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine?
The IUPAC name of 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine (CID 67391239) is 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine is CCCCc1ccn(-c2ncc(C)c(-c3cccs3)n2)n1.
What is the InChIKey of 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine?
The InChIKey is JSLWDQDLCHGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-4-6-13-8-9-20(19-13)16-17-11-12(2)15(18-16)14-7-5-10-21-14/h5,7-11H,3-4,6H2,1-2H3.
What are the key properties of 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine?
2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine has a molecular weight of 298.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine is sourced from PubChem (CID 67391239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).