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

C13H16BrFN4S — CID 80806504

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C13H16BrFN4S/c1-3-4-16-13-17-6-11(15)12(18-13)19(2)7-10-5-9(14)8-20-10/h5-6,8H,3-4,7H2,1-2H3,(H,16,17,18)
InChIKeyISIFFMKGBMUIEJ-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.90
Rot. Bonds6

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

4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80806504) has the molecular formula C13H16BrFN4S and a molecular weight of 359.27 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
PubChem CID80806504
Molecular FormulaC13H16BrFN4S
Molecular Weight359.27 g/mol
Exact Mass358.03
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C13H16BrFN4S/c1-3-4-16-13-17-6-11(15)12(18-13)19(2)7-10-5-9(14)8-20-10/h5-6,8H,3-4,7H2,1-2H3,(H,16,17,18)
InChIKeyISIFFMKGBMUIEJ-UHFFFAOYSA-N
XLogP3.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.90
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]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine (CID 80806504) is 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(N(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is ISIFFMKGBMUIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4S/c1-3-4-16-13-17-6-11(15)12(18-13)19(2)7-10-5-9(14)8-20-10/h5-6,8H,3-4,7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 359.27 g/mol, XLogP of 3.90, 6 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-4-N-methyl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80806504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).