7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C21H19Cl2N5S — CID 24882958

IUPAC7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCC(C)(C)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C21H19Cl2N5S/c1-21(2,3)12-7-9-13(10-8-12)26-18-17-19(25-11-24-18)29-20(28-17)27-16-14(22)5-4-6-15(16)23/h4-11H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyHYDWRFYEYGBVQS-UHFFFAOYSA-N
MW444.39 g/mol
LogP7.18
Rot. Bonds4

About 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 24882958) has the molecular formula C21H19Cl2N5S and a molecular weight of 444.39 g/mol. Its IUPAC name is 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID24882958
Molecular FormulaC21H19Cl2N5S
Molecular Weight444.39 g/mol
Exact Mass443.07
IUPAC Name7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCC(C)(C)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIInChI=1S/C21H19Cl2N5S/c1-21(2,3)12-7-9-13(10-8-12)26-18-17-19(25-11-24-18)29-20(28-17)27-16-14(22)5-4-6-15(16)23/h4-11H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyHYDWRFYEYGBVQS-UHFFFAOYSA-N
XLogP7.18
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 24882958) is 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is CC(C)(C)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1.
What is the InChIKey of 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is HYDWRFYEYGBVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5S/c1-21(2,3)12-7-9-13(10-8-12)26-18-17-19(25-11-24-18)29-20(28-17)27-16-14(22)5-4-6-15(16)23/h4-11H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 444.39 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(4-tert-butylphenyl)-2-N-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 24882958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).