5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine

C12H13BrN4S — CID 80824799

IUPAC5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CCCc3sccc32)n1
InChIInChI=1S/C12H13BrN4S/c13-8-6-15-12(14)17-11(8)16-9-2-1-3-10-7(9)4-5-18-10/h4-6,9H,1-3H2,(H3,14,15,16,17)
InChIKeyDFUQYNWWNWXYBL-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.37
Rot. Bonds2

About 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine

5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine (PubChem CID 80824799) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
PubChem CID80824799
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CCCc3sccc32)n1
InChIInChI=1S/C12H13BrN4S/c13-8-6-15-12(14)17-11(8)16-9-2-1-3-10-7(9)4-5-18-10/h4-6,9H,1-3H2,(H3,14,15,16,17)
InChIKeyDFUQYNWWNWXYBL-UHFFFAOYSA-N
XLogP3.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80825322
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80919316
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
2-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103333485
6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine
CID 63024131
6-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 79954320
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,7-diamine
CID 65336937
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine
CID 64588910
2-ethyl-6-hydrazinyl-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-4-amine
CID 81007227
6-N,5-dimethyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,6-diamine
CID 80824800
2-N-ethyl-5-fluoro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80823428

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine (CID 80824799) is 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine is Nc1ncc(Br)c(NC2CCCc3sccc32)n1.
What is the InChIKey of 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The InChIKey is DFUQYNWWNWXYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c13-8-6-15-12(14)17-11(8)16-9-2-1-3-10-7(9)4-5-18-10/h4-6,9H,1-3H2,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine has a molecular weight of 325.24 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80824799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).