5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine

C11H13BrN4S — CID 80800412

IUPAC5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccc(C(C)Nc2nc(N)ncc2Br)s1
InChIInChI=1S/C11H13BrN4S/c1-6-3-4-9(17-6)7(2)15-10-8(12)5-14-11(13)16-10/h3-5,7H,1-2H3,(H3,13,14,15,16)
InChIKeyPEJIRHZGKXZMAR-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.36
Rot. Bonds3

About 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine

5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 80800412) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID80800412
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccc(C(C)Nc2nc(N)ncc2Br)s1
InChIInChI=1S/C11H13BrN4S/c1-6-3-4-9(17-6)7(2)15-10-8(12)5-14-11(13)16-10/h3-5,7H,1-2H3,(H3,13,14,15,16)
InChIKeyPEJIRHZGKXZMAR-UHFFFAOYSA-N
XLogP3.36
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]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-chloro-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80801155
5-bromo-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80800414
5-bromo-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 54952971
5-bromo-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80801571
5-bromo-4-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine
CID 103745877
6-methyl-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 81132314
5-bromo-4-N-[1-(2-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80802259
5-bromo-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807481
5-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]-2-propan-2-ylpyrimidine-4,6-diamine
CID 80986072
3,5-dichloro-6-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,6-diamine
CID 102756938
5-amino-6-[1-(5-methylthiophen-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81440150
5-fluoro-2-N-methyl-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 80801316

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine (CID 80800412) is 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine is Cc1ccc(C(C)Nc2nc(N)ncc2Br)s1.
What is the InChIKey of 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is PEJIRHZGKXZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-6-3-4-9(17-6)7(2)15-10-8(12)5-14-11(13)16-10/h3-5,7H,1-2H3,(H3,13,14,15,16).
What are the key properties of 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 313.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80800412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).