3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline

C13H11Cl2N3O — CID 13367550

IUPAC3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline
SMILESNc1cc(Cl)c(Oc2cnc(C3CC3)nc2)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O/c14-10-3-8(16)4-11(15)12(10)19-9-5-17-13(18-6-9)7-1-2-7/h3-7H,1-2,16H2
InChIKeyJIQPVLYRXPJFDB-UHFFFAOYSA-N
MW296.16 g/mol
LogP4.04
Rot. Bonds3

About 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline

3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline (PubChem CID 13367550) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline.

Molecular Properties

Compound Name3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline
PubChem CID13367550
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline
SMILESNc1cc(Cl)c(Oc2cnc(C3CC3)nc2)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O/c14-10-3-8(16)4-11(15)12(10)19-9-5-17-13(18-6-9)7-1-2-7/h3-7H,1-2,16H2
InChIKeyJIQPVLYRXPJFDB-UHFFFAOYSA-N
XLogP4.04
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline?
The IUPAC name of 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline (CID 13367550) is 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline.
What is the SMILES notation for 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline?
The canonical SMILES for 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline is Nc1cc(Cl)c(Oc2cnc(C3CC3)nc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline?
The InChIKey is JIQPVLYRXPJFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c14-10-3-8(16)4-11(15)12(10)19-9-5-17-13(18-6-9)7-1-2-7/h3-7H,1-2,16H2.
What are the key properties of 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline?
3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline has a molecular weight of 296.16 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-cyclopropylpyrimidin-5-yl)oxyaniline is sourced from PubChem (CID 13367550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).