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

C23H22N4S — CID 135370749

IUPAC2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(-c2cccnc2)n1
InChIInChI=1S/C23H22N4S/c1-15-20(19-11-13-25-21(27-19)17-6-5-12-24-14-17)28-22(26-15)16-7-9-18(10-8-16)23(2,3)4/h5-14H,1-4H3
InChIKeySDJJHYFBBUQKPK-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.94
Rot. Bonds3

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

2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole (PubChem CID 135370749) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
PubChem CID135370749
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(-c2cccnc2)n1
InChIInChI=1S/C23H22N4S/c1-15-20(19-11-13-25-21(27-19)17-6-5-12-24-14-17)28-22(26-15)16-7-9-18(10-8-16)23(2,3)4/h5-14H,1-4H3
InChIKeySDJJHYFBBUQKPK-UHFFFAOYSA-N
XLogP5.94
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole (CID 135370749) is 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole is Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(-c2cccnc2)n1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
The InChIKey is SDJJHYFBBUQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-15-20(19-11-13-25-21(27-19)17-6-5-12-24-14-17)28-22(26-15)16-7-9-18(10-8-16)23(2,3)4/h5-14H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole?
2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole has a molecular weight of 386.52 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-methyl-5-(2-pyridin-3-ylpyrimidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 135370749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).