3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline

C14H16ClN3O — CID 107717858

IUPAC3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline
SMILESCc1cc(Oc2c(N)cccc2Cl)nc(C(C)C)n1
InChIInChI=1S/C14H16ClN3O/c1-8(2)14-17-9(3)7-12(18-14)19-13-10(15)5-4-6-11(13)16/h4-8H,16H2,1-3H3
InChIKeyZWKIJLGIEOVQKD-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.94
Rot. Bonds3

About 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline

3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline (PubChem CID 107717858) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Name3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline
PubChem CID107717858
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline
SMILESCc1cc(Oc2c(N)cccc2Cl)nc(C(C)C)n1
InChIInChI=1S/C14H16ClN3O/c1-8(2)14-17-9(3)7-12(18-14)19-13-10(15)5-4-6-11(13)16/h4-8H,16H2,1-3H3
InChIKeyZWKIJLGIEOVQKD-UHFFFAOYSA-N
XLogP3.94
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.94
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-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline?
The IUPAC name of 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline (CID 107717858) is 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline.
What is the SMILES notation for 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline?
The canonical SMILES for 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline is Cc1cc(Oc2c(N)cccc2Cl)nc(C(C)C)n1.
What is the InChIKey of 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline?
The InChIKey is ZWKIJLGIEOVQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-8(2)14-17-9(3)7-12(18-14)19-13-10(15)5-4-6-11(13)16/h4-8H,16H2,1-3H3.
What are the key properties of 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline?
3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline has a molecular weight of 277.75 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 107717858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).