4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine

C11H12BrFN4S — CID 80806425

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C11H12BrFN4S/c1-14-11-15-4-9(13)10(16-11)17(2)5-8-3-7(12)6-18-8/h3-4,6H,5H2,1-2H3,(H,14,15,16)
InChIKeyCOXFUVMQQMRMTI-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.12
Rot. Bonds4

About 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine

4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 80806425) has the molecular formula C11H12BrFN4S and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID80806425
Molecular FormulaC11H12BrFN4S
Molecular Weight331.21 g/mol
Exact Mass330.00
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C11H12BrFN4S/c1-14-11-15-4-9(13)10(16-11)17(2)5-8-3-7(12)6-18-8/h3-4,6H,5H2,1-2H3,(H,14,15,16)
InChIKeyCOXFUVMQQMRMTI-UHFFFAOYSA-N
XLogP3.12
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine (CID 80806425) is 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine is CNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is COXFUVMQQMRMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4S/c1-14-11-15-4-9(13)10(16-11)17(2)5-8-3-7(12)6-18-8/h3-4,6H,5H2,1-2H3,(H,14,15,16).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 331.21 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80806425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).