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

C22H26N4S — CID 127043106

IUPAC2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(N4CCCC4)n3)s2)cc1
InChIInChI=1S/C22H26N4S/c1-3-4-7-17-8-10-18(11-9-17)21-24-16(2)20(27-21)19-12-13-23-22(25-19)26-14-5-6-15-26/h8-13H,3-7,14-15H2,1-2H3
InChIKeyGWNZYVIUXUXHSC-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.52
Rot. Bonds6

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

2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole (PubChem CID 127043106) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole
PubChem CID127043106
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(N4CCCC4)n3)s2)cc1
InChIInChI=1S/C22H26N4S/c1-3-4-7-17-8-10-18(11-9-17)21-24-16(2)20(27-21)19-12-13-23-22(25-19)26-14-5-6-15-26/h8-13H,3-7,14-15H2,1-2H3
InChIKeyGWNZYVIUXUXHSC-UHFFFAOYSA-N
XLogP5.52
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole?
The IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole (CID 127043106) is 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole is CCCCc1ccc(-c2nc(C)c(-c3ccnc(N4CCCC4)n3)s2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole?
The InChIKey is GWNZYVIUXUXHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-3-4-7-17-8-10-18(11-9-17)21-24-16(2)20(27-21)19-12-13-23-22(25-19)26-14-5-6-15-26/h8-13H,3-7,14-15H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole?
2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole has a molecular weight of 378.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-methyl-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 127043106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).