4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine

C12H12ClN3O — CID 4271606

IUPAC4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine
SMILESCC(Oc1ccc(Cl)cc1)c1ccnc(N)n1
InChIInChI=1S/C12H12ClN3O/c1-8(11-6-7-15-12(14)16-11)17-10-4-2-9(13)3-5-10/h2-8H,1H3,(H2,14,15,16)
InChIKeyWOLAWBYIEFHDQW-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.85
Rot. Bonds3

About 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine

4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine (PubChem CID 4271606) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine
PubChem CID4271606
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine
SMILESCC(Oc1ccc(Cl)cc1)c1ccnc(N)n1
InChIInChI=1S/C12H12ClN3O/c1-8(11-6-7-15-12(14)16-11)17-10-4-2-9(13)3-5-10/h2-8H,1H3,(H2,14,15,16)
InChIKeyWOLAWBYIEFHDQW-UHFFFAOYSA-N
XLogP2.85
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine (CID 4271606) is 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine is CC(Oc1ccc(Cl)cc1)c1ccnc(N)n1.
What is the InChIKey of 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine?
The InChIKey is WOLAWBYIEFHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8(11-6-7-15-12(14)16-11)17-10-4-2-9(13)3-5-10/h2-8H,1H3,(H2,14,15,16).
What are the key properties of 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine?
4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine has a molecular weight of 249.70 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 4271606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).