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

C13H13F3N4 — CID 80846346

IUPAC4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2cc(F)ccc2F)n1
InChIInChI=1S/C13H13F3N4/c1-2-17-13-19-7-11(16)12(20-13)18-6-8-5-9(14)3-4-10(8)15/h3-5,7H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyPWNWZPJNGMYBAI-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.94
Rot. Bonds5

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

4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80846346) has the molecular formula C13H13F3N4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80846346
Molecular FormulaC13H13F3N4
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2cc(F)ccc2F)n1
InChIInChI=1S/C13H13F3N4/c1-2-17-13-19-7-11(16)12(20-13)18-6-8-5-9(14)3-4-10(8)15/h3-5,7H,2,6H2,1H3,(H2,17,18,19,20)
InChIKeyPWNWZPJNGMYBAI-UHFFFAOYSA-N
XLogP2.94
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(2-bromophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80794799
2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80771845
2-N-ethyl-4-N-[(5-ethylthiophen-2-yl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 106015477
N-[(2,5-difluorophenyl)methyl]-3,6-dimethylpyrazin-2-amine
CID 65417983
N-[(2,5-difluorophenyl)methyl]-3,5-difluoropyridin-2-amine
CID 112675874
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
2-N-ethyl-5-fluoro-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 106262703
4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80772301
5-chloro-4-N-[(3,4-difluorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80805633
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-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80846346) is 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2cc(F)ccc2F)n1.
What is the InChIKey of 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is PWNWZPJNGMYBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4/c1-2-17-13-19-7-11(16)12(20-13)18-6-8-5-9(14)3-4-10(8)15/h3-5,7H,2,6H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 282.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).