4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

C17H13BrN4S — CID 5328415

IUPAC4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESCNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C17H13BrN4S/c1-19-11-5-6-14-13(8-11)15-16(23-14)17(21-9-20-15)22-12-4-2-3-10(18)7-12/h2-9,19H,1H3,(H,20,21,22)
InChIKeyNRNGTBQZEILVIB-UHFFFAOYSA-N
MW385.29 g/mol
LogP5.39
Rot. Bonds3

About 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328415) has the molecular formula C17H13BrN4S and a molecular weight of 385.29 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328415
Molecular FormulaC17H13BrN4S
Molecular Weight385.29 g/mol
Exact Mass384.00
IUPAC Name4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESCNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C17H13BrN4S/c1-19-11-5-6-14-13(8-11)15-16(23-14)17(21-9-20-15)22-12-4-2-3-10(18)7-12/h2-9,19H,1H3,(H,20,21,22)
InChIKeyNRNGTBQZEILVIB-UHFFFAOYSA-N
XLogP5.39
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.29
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328415) is 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is CNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1.
What is the InChIKey of 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is NRNGTBQZEILVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4S/c1-19-11-5-6-14-13(8-11)15-16(23-14)17(21-9-20-15)22-12-4-2-3-10(18)7-12/h2-9,19H,1H3,(H,20,21,22).
What are the key properties of 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 385.29 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-8-N-methyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 5328415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).