4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C13H14BrFN4 — CID 80794799

IUPAC4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2ccccc2Br)n1
InChIInChI=1S/C13H14BrFN4/c1-2-16-13-18-8-11(15)12(19-13)17-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H2,16,17,18,19)
InChIKeyNXBBNBDHRUYAQJ-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.42
Rot. Bonds5

About 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80794799) has the molecular formula C13H14BrFN4 and a molecular weight of 325.19 g/mol. Its IUPAC name is 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80794799
Molecular FormulaC13H14BrFN4
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Name4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2ccccc2Br)n1
InChIInChI=1S/C13H14BrFN4/c1-2-16-13-18-8-11(15)12(19-13)17-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H2,16,17,18,19)
InChIKeyNXBBNBDHRUYAQJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(2-bromophenyl)methyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80794797
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80846346
2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80771845
5-bromo-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80769855
2-N-ethyl-5-fluoro-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 106262703
2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 106015477
5-fluoro-2-hydrazinyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80899165
2-N-ethyl-5-fluoro-4-N-[(5-methylthiophen-2-yl)methyl]pyrimidine-2,4-diamine
CID 80817939
2-N-ethyl-5-fluoro-4-N-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
CID 81174335
5-bromo-N-[(2-bromophenyl)methyl]-4-methoxypyrimidin-2-amine
CID 103745919
2-N-ethyl-5-fluoro-4-N-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80797043
4-N-(2,2-dimethylbutyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 103466679

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80794799) is 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2ccccc2Br)n1.
What is the InChIKey of 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is NXBBNBDHRUYAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4/c1-2-16-13-18-8-11(15)12(19-13)17-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 325.19 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80794799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).