N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine

C16H18BrN5S — CID 57176757

IUPACN-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1nc(NCCc2ccc(C(C)C)cc2Br)c2nnsc2n1
InChIInChI=1S/C16H18BrN5S/c1-9(2)12-5-4-11(13(17)8-12)6-7-18-15-14-16(23-22-21-14)20-10(3)19-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,19,20)
InChIKeyLSYOSLSJZLSBGQ-UHFFFAOYSA-N
MW392.33 g/mol
LogP4.33
Rot. Bonds5

About N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine

N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 57176757) has the molecular formula C16H18BrN5S and a molecular weight of 392.33 g/mol. Its IUPAC name is N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine
PubChem CID57176757
Molecular FormulaC16H18BrN5S
Molecular Weight392.33 g/mol
Exact Mass391.05
IUPAC NameN-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1nc(NCCc2ccc(C(C)C)cc2Br)c2nnsc2n1
InChIInChI=1S/C16H18BrN5S/c1-9(2)12-5-4-11(13(17)8-12)6-7-18-15-14-16(23-22-21-14)20-10(3)19-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,19,20)
InChIKeyLSYOSLSJZLSBGQ-UHFFFAOYSA-N
XLogP4.33
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine (CID 57176757) is N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine is Cc1nc(NCCc2ccc(C(C)C)cc2Br)c2nnsc2n1.
What is the InChIKey of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is LSYOSLSJZLSBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5S/c1-9(2)12-5-4-11(13(17)8-12)6-7-18-15-14-16(23-22-21-14)20-10(3)19-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,19,20).
What are the key properties of N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine?
N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 392.33 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-propan-2-ylphenyl)ethyl]-5-methylthiadiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 57176757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).