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

C23H22N4S — CID 127043104

IUPAC2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(-c4cccnc4)n3)s2)cc1
InChIInChI=1S/C23H22N4S/c1-3-4-6-17-8-10-18(11-9-17)23-26-16(2)21(28-23)20-12-14-25-22(27-20)19-7-5-13-24-15-19/h5,7-15H,3-4,6H2,1-2H3
InChIKeyHWYJKGPJVQNUGH-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.98
Rot. Bonds6

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

2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole (PubChem CID 127043104) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
PubChem CID127043104
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(-c4cccnc4)n3)s2)cc1
InChIInChI=1S/C23H22N4S/c1-3-4-6-17-8-10-18(11-9-17)23-26-16(2)21(28-23)20-12-14-25-22(27-20)19-7-5-13-24-15-19/h5,7-15H,3-4,6H2,1-2H3
InChIKeyHWYJKGPJVQNUGH-UHFFFAOYSA-N
XLogP5.98
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.98
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-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
The IUPAC name of 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole (CID 127043104) is 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole is CCCCc1ccc(-c2nc(C)c(-c3ccnc(-c4cccnc4)n3)s2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
The InChIKey is HWYJKGPJVQNUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-3-4-6-17-8-10-18(11-9-17)23-26-16(2)21(28-23)20-12-14-25-22(27-20)19-7-5-13-24-15-19/h5,7-15H,3-4,6H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
2-(4-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole has a molecular weight of 386.52 g/mol, XLogP of 5.98, 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-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 127043104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).