2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole

C21H21N5S — CID 127043105

IUPAC2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(-n4cccn4)n3)s2)cc1
InChIInChI=1S/C21H21N5S/c1-3-4-6-16-7-9-17(10-8-16)20-24-15(2)19(27-20)18-11-13-22-21(25-18)26-14-5-12-23-26/h5,7-14H,3-4,6H2,1-2H3
InChIKeyHUZIXZBTPFTNBI-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.10
Rot. Bonds6

About 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole

2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole (PubChem CID 127043105) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole
PubChem CID127043105
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(-n4cccn4)n3)s2)cc1
InChIInChI=1S/C21H21N5S/c1-3-4-6-16-7-9-17(10-8-16)20-24-15(2)19(27-20)18-11-13-22-21(25-18)26-14-5-12-23-26/h5,7-14H,3-4,6H2,1-2H3
InChIKeyHUZIXZBTPFTNBI-UHFFFAOYSA-N
XLogP5.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole?
The IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole (CID 127043105) is 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole is CCCCc1ccc(-c2nc(C)c(-c3ccnc(-n4cccn4)n3)s2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole?
The InChIKey is HUZIXZBTPFTNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-3-4-6-16-7-9-17(10-8-16)20-24-15(2)19(27-20)18-11-13-22-21(25-18)26-14-5-12-23-26/h5,7-14H,3-4,6H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole?
2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole has a molecular weight of 375.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-methyl-5-(2-pyrazol-1-ylpyrimidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 127043105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).