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

C12H14BrFN4S — CID 80806506

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C12H14BrFN4S/c1-3-15-12-16-5-10(14)11(17-12)18(2)6-9-4-8(13)7-19-9/h4-5,7H,3,6H2,1-2H3,(H,15,16,17)
InChIKeyDENVAWDLRKVNND-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.51
Rot. Bonds5

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

4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80806506) has the molecular formula C12H14BrFN4S and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID80806506
Molecular FormulaC12H14BrFN4S
Molecular Weight345.24 g/mol
Exact Mass344.01
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C12H14BrFN4S/c1-3-15-12-16-5-10(14)11(17-12)18(2)6-9-4-8(13)7-19-9/h4-5,7H,3,6H2,1-2H3,(H,15,16,17)
InChIKeyDENVAWDLRKVNND-UHFFFAOYSA-N
XLogP3.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 80806506) is 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is DENVAWDLRKVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4S/c1-3-15-12-16-5-10(14)11(17-12)18(2)6-9-4-8(13)7-19-9/h4-5,7H,3,6H2,1-2H3,(H,15,16,17).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 345.24 g/mol, XLogP of 3.51, 5 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]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80806506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).