5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine

C12H12ClFN4 — CID 80801581

IUPAC5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCC(Nc1nc(N)ncc1Cl)c1ccccc1F
InChIInChI=1S/C12H12ClFN4/c1-7(8-4-2-3-5-10(8)14)17-11-9(13)6-16-12(15)18-11/h2-7H,1H3,(H3,15,16,17,18)
InChIKeyGDDUSTGDABBQJJ-UHFFFAOYSA-N
MW266.71 g/mol
LogP3.02
Rot. Bonds3

About 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine

5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 80801581) has the molecular formula C12H12ClFN4 and a molecular weight of 266.71 g/mol. Its IUPAC name is 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID80801581
Molecular FormulaC12H12ClFN4
Molecular Weight266.71 g/mol
Exact Mass266.07
IUPAC Name5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCC(Nc1nc(N)ncc1Cl)c1ccccc1F
InChIInChI=1S/C12H12ClFN4/c1-7(8-4-2-3-5-10(8)14)17-11-9(13)6-16-12(15)18-11/h2-7H,1H3,(H3,15,16,17,18)
InChIKeyGDDUSTGDABBQJJ-UHFFFAOYSA-N
XLogP3.02
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine (CID 80801581) is 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine is CC(Nc1nc(N)ncc1Cl)c1ccccc1F.
What is the InChIKey of 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is GDDUSTGDABBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4/c1-7(8-4-2-3-5-10(8)14)17-11-9(13)6-16-12(15)18-11/h2-7H,1H3,(H3,15,16,17,18).
What are the key properties of 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 266.71 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80801581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).