7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C19H16BrN5S — CID 59646510

IUPAC7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(Br)cc3)ncnc2s1
InChIInChI=1S/C19H16BrN5S/c1-11-4-3-5-12(2)15(11)24-19-25-16-17(21-10-22-18(16)26-19)23-14-8-6-13(20)7-9-14/h3-10H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyQQEVBYLEZDGQAL-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.95
Rot. Bonds4

About 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 59646510) has the molecular formula C19H16BrN5S and a molecular weight of 426.34 g/mol. Its IUPAC name is 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID59646510
Molecular FormulaC19H16BrN5S
Molecular Weight426.34 g/mol
Exact Mass425.03
IUPAC Name7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(Br)cc3)ncnc2s1
InChIInChI=1S/C19H16BrN5S/c1-11-4-3-5-12(2)15(11)24-19-25-16-17(21-10-22-18(16)26-19)23-14-8-6-13(20)7-9-14/h3-10H,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyQQEVBYLEZDGQAL-UHFFFAOYSA-N
XLogP5.95
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 59646510) is 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is Cc1cccc(C)c1Nc1nc2c(Nc3ccc(Br)cc3)ncnc2s1.
What is the InChIKey of 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is QQEVBYLEZDGQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5S/c1-11-4-3-5-12(2)15(11)24-19-25-16-17(21-10-22-18(16)26-19)23-14-8-6-13(20)7-9-14/h3-10H,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 426.34 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(4-bromophenyl)-2-N-(2,6-dimethylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 59646510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).